Molecule SMILES: CC12CCN=C1N1CC21
Rotational constants A, B, C (GHz): 2.92097, 1.7682, 1.36092
Dipole moment mu (Debye): 3.8931
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 992.734
Zero-point vibrational energy (Hartree): 0.160812
Internal energy at 0 K (Hartree): -382.013182
Internal energy at 298.15 K (Hartree): -382.005672
Enthalpy at 298.15 K (Hartree): -382.004728
Free energy at 298.15 K (Hartree): -382.044614
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1829.393302934
Atomization energy at 298.15 K (kcal/mol): -1841.5676050431
Atomization enthalpy at 298.15 K (kcal/mol): -1852.236513061
Atomization free energy at 298.15 K (kcal/mol): -1699.5020774791