Molecule SMILES: CC1=C(C)C(=N)N=CO1
Rotational constants A, B, C (GHz): 2.36239, 1.82924, 1.04416
Dipole moment mu (Debye): 3.4976
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1115.9408
Zero-point vibrational energy (Hartree): 0.136474
Internal energy at 0 K (Hartree): -418.053994
Internal energy at 298.15 K (Hartree): -418.045438
Enthalpy at 298.15 K (Hartree): -418.044494
Free energy at 298.15 K (Hartree): -418.087415
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1718.669967393
Atomization energy at 298.15 K (kcal/mol): -1728.410162091
Atomization enthalpy at 298.15 K (kcal/mol): -1737.893078099
Atomization free energy at 298.15 K (kcal/mol): -1603.1417954391