Molecule SMILES: O=CC12CC1C1(CN1)C2
Rotational constants A, B, C (GHz): 3.65565, 1.15108, 1.01014
Dipole moment mu (Debye): 3.3937
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1195.5609
Zero-point vibrational energy (Hartree): 0.147528
Internal energy at 0 K (Hartree): -401.903803
Internal energy at 298.15 K (Hartree): -401.89583
Enthalpy at 298.15 K (Hartree): -401.894886
Free energy at 298.15 K (Hartree): -401.936435
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1773.027934518
Atomization energy at 298.15 K (kcal/mol): -1784.0231472161
Atomization enthalpy at 298.15 K (kcal/mol): -1794.099059229
Atomization free energy at 298.15 K (kcal/mol): -1650.627283996