Molecule SMILES: CC12CN1CC1NC1C2
Rotational constants A, B, C (GHz): 2.96345, 1.52201, 1.24468
Dipole moment mu (Debye): 1.3055
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1084.727
Zero-point vibrational energy (Hartree): 0.184899
Internal energy at 0 K (Hartree): -383.226276
Internal energy at 298.15 K (Hartree): -383.218433
Enthalpy at 298.15 K (Hartree): -383.217489
Free energy at 298.15 K (Hartree): -383.25811
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1962.769085866
Atomization energy at 298.15 K (kcal/mol): -1976.5115329661
Atomization enthalpy at 298.15 K (kcal/mol): -1988.366432994
Atomization free energy at 298.15 K (kcal/mol): -1819.759157257