Molecule SMILES: CN1C2CC2NC1=O
Rotational constants A, B, C (GHz): 3.31138, 2.32709, 1.54488
Dipole moment mu (Debye): 3.7321
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 824.5842
Zero-point vibrational energy (Hartree): 0.132361
Internal energy at 0 K (Hartree): -379.951665
Internal energy at 298.15 K (Hartree): -379.94447
Enthalpy at 298.15 K (Hartree): -379.943526
Free energy at 298.15 K (Hartree): -379.983025
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1558.30564988
Atomization energy at 298.15 K (kcal/mol): -1568.0107040741
Atomization enthalpy at 298.15 K (kcal/mol): -1576.901251586
Atomization free energy at 298.15 K (kcal/mol): -1450.611300282