Molecule SMILES: C1C=CCN(C=N1)C=O
Rotational constants A, B, C (GHz): 3.31951, 1.28295, 0.99247
Dipole moment mu (Debye): 4.2653
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1167.796
Zero-point vibrational energy (Hartree): 0.137727
Internal energy at 0 K (Hartree): -418.028459
Internal energy at 298.15 K (Hartree): -418.020504
Enthalpy at 298.15 K (Hartree): -418.01956
Free energy at 298.15 K (Hartree): -418.061443
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1702.646525078
Atomization energy at 298.15 K (kcal/mol): -1712.7638526851
Atomization enthalpy at 298.15 K (kcal/mol): -1722.246768693
Atomization free energy at 298.15 K (kcal/mol): -1586.844131691