Molecule SMILES: NC1=C(OC=C1)C1CN1
Rotational constants A, B, C (GHz): 2.91708, 1.45087, 1.0263
Dipole moment mu (Debye): 1.8351
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1137.0575
Zero-point vibrational energy (Hartree): 0.137985
Internal energy at 0 K (Hartree): -417.996807
Internal energy at 298.15 K (Hartree): -417.988655
Enthalpy at 298.15 K (Hartree): -417.987711
Free energy at 298.15 K (Hartree): -418.030418
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1682.78461021
Atomization energy at 298.15 K (kcal/mol): -1692.778318544
Atomization enthalpy at 298.15 K (kcal/mol): -1702.261234552
Atomization free energy at 298.15 K (kcal/mol): -1567.375664966