Molecule SMILES: ON=C1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.42517, 1.05926, 0.89456
Dipole moment mu (Debye): 2.6108
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1267.3986
Zero-point vibrational energy (Hartree): 0.122717
Internal energy at 0 K (Hartree): -437.824978
Internal energy at 298.15 K (Hartree): -437.816708
Enthalpy at 298.15 K (Hartree): -437.815764
Free energy at 298.15 K (Hartree): -437.858108
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1587.231304744
Atomization energy at 298.15 K (kcal/mol): -1596.2624142721
Atomization enthalpy at 298.15 K (kcal/mol): -1605.152334275
Atomization free energy at 298.15 K (kcal/mol): -1478.2580918041