Molecule SMILES: OC1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.2229, 2.2607, 1.5389
Dipole moment mu (Debye): 2.5081
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 839.5783
Zero-point vibrational energy (Hartree): 0.145018
Internal energy at 0 K (Hartree): -363.848263
Internal energy at 298.15 K (Hartree): -363.841494
Enthalpy at 298.15 K (Hartree): -363.84055
Free energy at 298.15 K (Hartree): -363.879025
Heat capacity at 298.15 K (cal/mol K): 27.024
Atomization energy at 0 K (kcal/mol): -1642.024135606
Atomization energy at 298.15 K (kcal/mol): -1652.885688887
Atomization enthalpy at 298.15 K (kcal/mol): -1662.369232404
Atomization free energy at 298.15 K (kcal/mol): -1527.577161659