Molecule SMILES: N=C1OC(C=C1)C1CN1
Rotational constants A, B, C (GHz): 3.28343, 1.30573, 1.09999
Dipole moment mu (Debye): 4.2423
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1118.602
Zero-point vibrational energy (Hartree): 0.138119
Internal energy at 0 K (Hartree): -417.995711
Internal energy at 298.15 K (Hartree): -417.988146
Enthalpy at 298.15 K (Hartree): -417.987202
Free energy at 298.15 K (Hartree): -418.02826
Heat capacity at 298.15 K (cal/mol K): 28.837
Atomization energy at 0 K (kcal/mol): -1682.096860346
Atomization energy at 298.15 K (kcal/mol): -1692.458916463
Atomization enthalpy at 298.15 K (kcal/mol): -1701.941832471
Atomization free energy at 298.15 K (kcal/mol): -1566.021500544