Molecule SMILES: CN1CC1C1=NOC=C1
Rotational constants A, B, C (GHz): 3.84971, 1.12442, 1.07684
Dipole moment mu (Debye): 2.1014
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1168.7406
Zero-point vibrational energy (Hartree): 0.136709
Internal energy at 0 K (Hartree): -417.966268
Internal energy at 298.15 K (Hartree): -417.95844
Enthalpy at 298.15 K (Hartree): -417.957496
Free energy at 298.15 K (Hartree): -417.999312
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1663.621112859
Atomization energy at 298.15 K (kcal/mol): -1673.818134109
Atomization enthalpy at 298.15 K (kcal/mol): -1683.301050117
Atomization free energy at 298.15 K (kcal/mol): -1547.856370012