Molecule SMILES: N=C1CCN1C=O
Rotational constants A, B, C (GHz): 4.60652, 2.54677, 1.67495
Dipole moment mu (Debye): 4.5559
Isotropic polarizability alpha (Bohr^3): 57.55
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 704.6149
Zero-point vibrational energy (Hartree): 0.102631
Internal energy at 0 K (Hartree): -340.65539
Internal energy at 298.15 K (Hartree): -340.6489
Enthalpy at 298.15 K (Hartree): -340.647956
Free energy at 298.15 K (Hartree): -340.686019
Heat capacity at 298.15 K (cal/mol K): 22.75
Atomization energy at 0 K (kcal/mol): -1276.581091767
Atomization energy at 298.15 K (kcal/mol): -1284.062254065
Atomization enthalpy at 298.15 K (kcal/mol): -1291.174441071
Atomization free energy at 298.15 K (kcal/mol): -1190.926113267