Molecule SMILES: CC1(CC1O)C=O
Rotational constants A, B, C (GHz): 4.86152, 1.86571, 1.69157
Dipole moment mu (Debye): 3.9352
Isotropic polarizability alpha (Bohr^3): 58.71
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 772.5011
Zero-point vibrational energy (Hartree): 0.12267
Internal energy at 0 K (Hartree): -345.649886
Internal energy at 298.15 K (Hartree): -345.642135
Enthalpy at 298.15 K (Hartree): -345.641191
Free energy at 298.15 K (Hartree): -345.68149
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1433.659772156
Atomization energy at 298.15 K (kcal/mol): -1442.127378602
Atomization enthalpy at 298.15 K (kcal/mol): -1450.425557618
Atomization free energy at 298.15 K (kcal/mol): -1335.605843325