Molecule SMILES: CC1OCC(=O)C(C)O1
Rotational constants A, B, C (GHz): 2.70426, 1.40223, 0.97632
Dipole moment mu (Debye): 2.0783
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1217.934
Zero-point vibrational energy (Hartree): 0.157489
Internal energy at 0 K (Hartree): -460.188762
Internal energy at 298.15 K (Hartree): -460.17969
Enthalpy at 298.15 K (Hartree): -460.178746
Free energy at 298.15 K (Hartree): -460.222717
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1827.0947374671
Atomization energy at 298.15 K (kcal/mol): -1838.2882430091
Atomization enthalpy at 298.15 K (kcal/mol): -1848.957151027
Atomization free energy at 298.15 K (kcal/mol): -1698.6348600411