Molecule SMILES: CC1C2CN2CC1(C)C
Rotational constants A, B, C (GHz): 2.17428, 1.6377, 1.29633
Dipole moment mu (Debye): 1.5611
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1147.2282
Zero-point vibrational energy (Hartree): 0.217877
Internal energy at 0 K (Hartree): -368.402428
Internal energy at 298.15 K (Hartree): -368.393161
Enthalpy at 298.15 K (Hartree): -368.392217
Free energy at 298.15 K (Hartree): -368.435494
Heat capacity at 298.15 K (cal/mol K): 37.163
Atomization energy at 0 K (kcal/mol): -2221.567602664
Atomization energy at 298.15 K (kcal/mol): -2237.0827626891
Atomization enthalpy at 298.15 K (kcal/mol): -2250.716650732
Atomization free energy at 298.15 K (kcal/mol): -2059.5824294041