Molecule SMILES: ON=C1CC2CC12O
Rotational constants A, B, C (GHz): 3.83782, 1.64542, 1.3016
Dipole moment mu (Debye): 1.1501
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 926.3244
Zero-point vibrational energy (Hartree): 0.117434
Internal energy at 0 K (Hartree): -399.717868
Internal energy at 298.15 K (Hartree): -399.710232
Enthalpy at 298.15 K (Hartree): -399.709288
Free energy at 298.15 K (Hartree): -399.749552
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1423.866866702
Atomization energy at 298.15 K (kcal/mol): -1432.406636683
Atomization enthalpy at 298.15 K (kcal/mol): -1440.70418819
Atomization free energy at 298.15 K (kcal/mol): -1323.113394153