Molecule SMILES: CN=COC1CC2CC12
Rotational constants A, B, C (GHz): 5.55232, 0.74097, 0.71143
Dipole moment mu (Debye): 2.9587
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1658.6249
Zero-point vibrational energy (Hartree): 0.170097
Internal energy at 0 K (Hartree): -403.11239
Internal energy at 298.15 K (Hartree): -403.103347
Enthalpy at 298.15 K (Hartree): -403.102403
Free energy at 298.15 K (Hartree): -403.147481
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1903.575534387
Atomization energy at 298.15 K (kcal/mol): -1915.676417943
Atomization enthalpy at 298.15 K (kcal/mol): -1926.938321966
Atomization free energy at 298.15 K (kcal/mol): -1769.346966724