Molecule SMILES: CC1NC11CN(C1)C=O
Rotational constants A, B, C (GHz): 4.62658, 0.85478, 0.81247
Dipole moment mu (Debye): 3.5594
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1450.7523
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -419.190724
Internal energy at 298.15 K (Hartree): -419.181595
Enthalpy at 298.15 K (Hartree): -419.180651
Free energy at 298.15 K (Hartree): -419.225977
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1804.126653049
Atomization energy at 298.15 K (kcal/mol): -1815.2843905781
Atomization enthalpy at 298.15 K (kcal/mol): -1825.953298596
Atomization free energy at 298.15 K (kcal/mol): -1676.377115811