Molecule SMILES: CN=CNC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.38442, 0.65215, 0.62276
Dipole moment mu (Debye): 1.9914
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1833.7906
Zero-point vibrational energy (Hartree): 0.15892
Internal energy at 0 K (Hartree): -419.236774
Internal energy at 298.15 K (Hartree): -419.227263
Enthalpy at 298.15 K (Hartree): -419.226319
Free energy at 298.15 K (Hartree): -419.271854
Heat capacity at 298.15 K (cal/mol K): 33.991
Atomization energy at 0 K (kcal/mol): -1833.023442499
Atomization energy at 298.15 K (kcal/mol): -1843.94147159
Atomization enthalpy at 298.15 K (kcal/mol): -1854.610379608
Atomization free energy at 298.15 K (kcal/mol): -1705.165346204