Molecule SMILES: CC1N=C(N)C(=O)C1C
Rotational constants A, B, C (GHz): 2.28581, 1.62243, 1.04361
Dipole moment mu (Debye): 0.7929
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1172.6006
Zero-point vibrational energy (Hartree): 0.159334
Internal energy at 0 K (Hartree): -419.258909
Internal energy at 298.15 K (Hartree): -419.249647
Enthalpy at 298.15 K (Hartree): -419.248702
Free energy at 298.15 K (Hartree): -419.292803
Heat capacity at 298.15 K (cal/mol K): 34.857
Atomization energy at 0 K (kcal/mol): -1846.913354214
Atomization energy at 298.15 K (kcal/mol): -1857.987633046
Atomization enthalpy at 298.15 K (kcal/mol): -1868.655913555
Atomization free energy at 298.15 K (kcal/mol): -1718.311032245