Molecule SMILES: CC(=O)OCC1CC1O
Rotational constants A, B, C (GHz): 2.99676, 1.12702, 1.00414
Dipole moment mu (Debye): 3.0803
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1260.3308
Zero-point vibrational energy (Hartree): 0.157931
Internal energy at 0 K (Hartree): -460.18034
Internal energy at 298.15 K (Hartree): -460.170944
Enthalpy at 298.15 K (Hartree): -460.17
Free energy at 298.15 K (Hartree): -460.21548
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1821.8098566691
Atomization energy at 298.15 K (kcal/mol): -1832.8000492951
Atomization enthalpy at 298.15 K (kcal/mol): -1843.468957313
Atomization free energy at 298.15 K (kcal/mol): -1694.093577408