Molecule SMILES: CC1NC1C12CN1CC2
Rotational constants A, B, C (GHz): 2.98831, 1.30292, 1.15509
Dipole moment mu (Debye): 2.2396
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1176.1609
Zero-point vibrational energy (Hartree): 0.183618
Internal energy at 0 K (Hartree): -383.199093
Internal energy at 298.15 K (Hartree): -383.190531
Enthalpy at 298.15 K (Hartree): -383.189587
Free energy at 298.15 K (Hartree): -383.232661
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1945.711508719
Atomization energy at 298.15 K (kcal/mol): -1959.0027768481
Atomization enthalpy at 298.15 K (kcal/mol): -1970.857676876
Atomization free energy at 298.15 K (kcal/mol): -1803.7896807161