Molecule SMILES: CCN1C(=NCC1=O)C
Rotational constants A, B, C (GHz): 1.97402, 1.82126, 1.0351
Dipole moment mu (Debye): 3.1654
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1182.057
Zero-point vibrational energy (Hartree): 0.159226
Internal energy at 0 K (Hartree): -419.275643
Internal energy at 298.15 K (Hartree): -419.266472
Enthalpy at 298.15 K (Hartree): -419.265527
Free energy at 298.15 K (Hartree): -419.309901
Heat capacity at 298.15 K (cal/mol K): 33.304
Atomization energy at 0 K (kcal/mol): -1857.41408982
Atomization energy at 298.15 K (kcal/mol): -1868.545471971
Atomization enthalpy at 298.15 K (kcal/mol): -1879.21375248
Atomization free energy at 298.15 K (kcal/mol): -1729.040181127