Molecule SMILES: C1CC1(C=O)O
Rotational constants A, B, C (GHz): 6.6913, 3.03598, 2.50133
Dipole moment mu (Debye): 2.375
Isotropic polarizability alpha (Bohr^3): 48.35
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 528.8623
Zero-point vibrational energy (Hartree): 0.094927
Internal energy at 0 K (Hartree): -306.364186
Internal energy at 298.15 K (Hartree): -306.358187
Enthalpy at 298.15 K (Hartree): -306.357242
Free energy at 298.15 K (Hartree): -306.393465
Heat capacity at 298.15 K (cal/mol K): 21.796
Atomization energy at 0 K (kcal/mol): -1158.571121718
Atomization energy at 298.15 K (kcal/mol): -1165.471838191
Atomization enthalpy at 298.15 K (kcal/mol): -1171.991029192
Atomization free energy at 298.15 K (kcal/mol): -1081.556314639