Molecule SMILES: C1CC11CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.02569, 1.13218, 1.0319
Dipole moment mu (Debye): 1.7275
Isotropic polarizability alpha (Bohr^3): 87.27
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1227.6021
Zero-point vibrational energy (Hartree): 0.172231
Internal energy at 0 K (Hartree): -365.984167
Internal energy at 298.15 K (Hartree): -365.976259
Enthalpy at 298.15 K (Hartree): -365.975315
Free energy at 298.15 K (Hartree): -366.01681
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -1959.7903006431
Atomization energy at 298.15 K (kcal/mol): -1972.6040344231
Atomization enthalpy at 298.15 K (kcal/mol): -1983.865938446
Atomization free energy at 298.15 K (kcal/mol): -1824.2816146201