Molecule SMILES: COC1(CC1O)C=O
Rotational constants A, B, C (GHz): 2.92183, 1.74416, 1.37818
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 936.5333
Zero-point vibrational energy (Hartree): 0.127407
Internal energy at 0 K (Hartree): -420.851128
Internal energy at 298.15 K (Hartree): -420.842558
Enthalpy at 298.15 K (Hartree): -420.841614
Free energy at 298.15 K (Hartree): -420.884036
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1519.4170346231
Atomization energy at 298.15 K (kcal/mol): -1528.259263942
Atomization enthalpy at 298.15 K (kcal/mol): -1537.149811454
Atomization free energy at 298.15 K (kcal/mol): -1412.798235451