Molecule SMILES: CC1(C)CC2NC12
Rotational constants A, B, C (GHz): 4.27598, 2.47731, 2.19304
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 708.1312
Zero-point vibrational energy (Hartree): 0.160203
Internal energy at 0 K (Hartree): -289.802108
Internal energy at 298.15 K (Hartree): -289.795116
Enthalpy at 298.15 K (Hartree): -289.794172
Free energy at 298.15 K (Hartree): -289.832282
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1653.242741508
Atomization energy at 298.15 K (kcal/mol): -1664.8529130261
Atomization enthalpy at 298.15 K (kcal/mol): -1674.930080057
Atomization free energy at 298.15 K (kcal/mol): -1534.4389725741