Molecule SMILES: CC(O)C1C2C3OC1C23
Rotational constants A, B, C (GHz): 3.34977, 1.39216, 1.3294
Dipole moment mu (Debye): 2.9007
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1044.3672
Zero-point vibrational energy (Hartree): 0.159375
Internal energy at 0 K (Hartree): -422.95439
Internal energy at 298.15 K (Hartree): -422.946658
Enthalpy at 298.15 K (Hartree): -422.945714
Free energy at 298.15 K (Hartree): -422.986592
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1816.7000508821
Atomization energy at 298.15 K (kcal/mol): -1828.7350459931
Atomization enthalpy at 298.15 K (kcal/mol): -1839.403954011
Atomization free energy at 298.15 K (kcal/mol): -1687.3961738511