Molecule SMILES: C1CC1OC(=O)CO
Rotational constants A, B, C (GHz): 6.5146, 1.01365, 0.94359
Dipole moment mu (Debye): 2.9563
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1222.6368
Zero-point vibrational energy (Hartree): 0.128707
Internal energy at 0 K (Hartree): -420.886652
Internal energy at 298.15 K (Hartree): -420.878223
Enthalpy at 298.15 K (Hartree): -420.877278
Free energy at 298.15 K (Hartree): -420.920844
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1541.7086643391
Atomization energy at 298.15 K (kcal/mol): -1550.639372427
Atomization enthalpy at 298.15 K (kcal/mol): -1559.52929243
Atomization free energy at 298.15 K (kcal/mol): -1435.895586723