Molecule SMILES: CC1OC2CC2C1=O
Rotational constants A, B, C (GHz): 2.97667, 2.31079, 1.59595
Dipole moment mu (Debye): 2.0107
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 829.6906
Zero-point vibrational energy (Hartree): 0.130154
Internal energy at 0 K (Hartree): -383.748231
Internal energy at 298.15 K (Hartree): -383.740998
Enthalpy at 298.15 K (Hartree): -383.740054
Free energy at 298.15 K (Hartree): -383.779907
Heat capacity at 298.15 K (cal/mol K): 27.224
Atomization energy at 0 K (kcal/mol): -1591.524093813
Atomization energy at 298.15 K (kcal/mol): -1601.205930174
Atomization enthalpy at 298.15 K (kcal/mol): -1610.096477686
Atomization free energy at 298.15 K (kcal/mol): -1484.388227225