Molecule SMILES: CC12CN1CC1(CC1)C2
Rotational constants A, B, C (GHz): 3.42763, 1.27178, 1.15679
Dipole moment mu (Debye): 1.4347
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1180.3296
Zero-point vibrational energy (Hartree): 0.195222
Internal energy at 0 K (Hartree): -367.191875
Internal energy at 298.15 K (Hartree): -367.183545
Enthalpy at 298.15 K (Hartree): -367.1826
Free energy at 298.15 K (Hartree): -367.22422
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -2089.786320101
Atomization energy at 298.15 K (kcal/mol): -2104.112350571
Atomization enthalpy at 298.15 K (kcal/mol): -2116.559619095
Atomization free energy at 298.15 K (kcal/mol): -1940.719674624