Molecule SMILES: CC12CC1(CC2)OC=N
Rotational constants A, B, C (GHz): 3.16311, 1.08511, 0.95231
Dipole moment mu (Debye): 3.1224
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1318.7449
Zero-point vibrational energy (Hartree): 0.169851
Internal energy at 0 K (Hartree): -403.121932
Internal energy at 298.15 K (Hartree): -403.112774
Enthalpy at 298.15 K (Hartree): -403.111829
Free energy at 298.15 K (Hartree): -403.156243
Heat capacity at 298.15 K (cal/mol K): 34.025
Atomization energy at 0 K (kcal/mol): -1909.5632252651
Atomization energy at 298.15 K (kcal/mol): -1921.5919452861
Atomization enthalpy at 298.15 K (kcal/mol): -1932.8532218
Atomization free energy at 298.15 K (kcal/mol): -1774.8452005821