Molecule SMILES: O=C1CC2NC1CC=C2
Rotational constants A, B, C (GHz): 2.5498, 1.82515, 1.5348
Dipole moment mu (Debye): 1.9346
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 940.1334
Zero-point vibrational energy (Hartree): 0.151162
Internal energy at 0 K (Hartree): -401.976938
Internal energy at 298.15 K (Hartree): -401.970068
Enthalpy at 298.15 K (Hartree): -401.969124
Free energy at 298.15 K (Hartree): -402.008078
Heat capacity at 298.15 K (cal/mol K): 28.236
Atomization energy at 0 K (kcal/mol): -1818.920805233
Atomization energy at 298.15 K (kcal/mol): -1830.6081603581
Atomization enthalpy at 298.15 K (kcal/mol): -1840.684072371
Atomization free energy at 298.15 K (kcal/mol): -1695.583911283