Molecule SMILES: N=C1OCC11NCC=C1
Rotational constants A, B, C (GHz): 3.26013, 1.3245, 1.23035
Dipole moment mu (Debye): 3.3994
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1072.2414
Zero-point vibrational energy (Hartree): 0.13737
Internal energy at 0 K (Hartree): -417.996976
Internal energy at 298.15 K (Hartree): -417.98928
Enthalpy at 298.15 K (Hartree): -417.988336
Free energy at 298.15 K (Hartree): -418.029387
Heat capacity at 298.15 K (cal/mol K): 29.419
Atomization energy at 0 K (kcal/mol): -1682.890659231
Atomization energy at 298.15 K (kcal/mol): -1693.170511669
Atomization enthalpy at 298.15 K (kcal/mol): -1702.653427677
Atomization free energy at 298.15 K (kcal/mol): -1566.728703187