Molecule SMILES: ON=C1CC=C2CNC12
Rotational constants A, B, C (GHz): 3.63114, 1.24733, 0.97903
Dipole moment mu (Debye): 1.1707
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1176.9674
Zero-point vibrational energy (Hartree): 0.136882
Internal energy at 0 K (Hartree): -417.922661
Internal energy at 298.15 K (Hartree): -417.91495
Enthalpy at 298.15 K (Hartree): -417.914006
Free energy at 298.15 K (Hartree): -417.954958
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1636.257327896
Atomization energy at 298.15 K (kcal/mol): -1646.527767699
Atomization enthalpy at 298.15 K (kcal/mol): -1656.0106837069
Atomization free energy at 298.15 K (kcal/mol): -1520.023835826