Molecule SMILES: CC(O)C12C3CC1OC23
Rotational constants A, B, C (GHz): 3.10546, 1.31868, 1.19861
Dipole moment mu (Debye): 2.3789
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1111.8594
Zero-point vibrational energy (Hartree): 0.158605
Internal energy at 0 K (Hartree): -422.952923
Internal energy at 298.15 K (Hartree): -422.944646
Enthalpy at 298.15 K (Hartree): -422.943702
Free energy at 298.15 K (Hartree): -422.985943
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1815.7794951791
Atomization energy at 298.15 K (kcal/mol): -1827.4724978851
Atomization enthalpy at 298.15 K (kcal/mol): -1838.141405903
Atomization free energy at 298.15 K (kcal/mol): -1686.9889205101