Molecule SMILES: CC1OC2CC12C=O
Rotational constants A, B, C (GHz): 3.75279, 1.65015, 1.39812
Dipole moment mu (Debye): 1.9512
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 916.4205
Zero-point vibrational energy (Hartree): 0.128866
Internal energy at 0 K (Hartree): -383.71227
Internal energy at 298.15 K (Hartree): -383.704682
Enthalpy at 298.15 K (Hartree): -383.703738
Free energy at 298.15 K (Hartree): -383.744059
Heat capacity at 298.15 K (cal/mol K): 28.087
Atomization energy at 0 K (kcal/mol): -1568.958242664
Atomization energy at 298.15 K (kcal/mol): -1578.41731333
Atomization enthalpy at 298.15 K (kcal/mol): -1587.307860842
Atomization free energy at 298.15 K (kcal/mol): -1461.893284593