Molecule SMILES: O=CNC1CC=CC1
Rotational constants A, B, C (GHz): 5.20531, 1.23862, 1.15138
Dipole moment mu (Debye): 3.6774
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1055.9274
Zero-point vibrational energy (Hartree): 0.143605
Internal energy at 0 K (Hartree): -363.901718
Internal energy at 298.15 K (Hartree): -363.894115
Enthalpy at 298.15 K (Hartree): -363.893171
Free energy at 298.15 K (Hartree): -363.934893
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1675.567629201
Atomization energy at 298.15 K (kcal/mol): -1685.905839976
Atomization enthalpy at 298.15 K (kcal/mol): -1695.389383493
Atomization free energy at 298.15 K (kcal/mol): -1562.634834471