Molecule SMILES: N=C1C=CON=CC1=O
Rotational constants A, B, C (GHz): 2.72606, 1.67523, 1.0376
Dipole moment mu (Debye): 3.7833
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.1007
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 1042.4816
Zero-point vibrational energy (Hartree): 0.089439
Internal energy at 0 K (Hartree): -452.696087
Internal energy at 298.15 K (Hartree): -452.688743
Enthalpy at 298.15 K (Hartree): -452.687799
Free energy at 298.15 K (Hartree): -452.730103
Heat capacity at 298.15 K (cal/mol K): 26.569
Atomization energy at 0 K (kcal/mol): -1358.089490795
Atomization energy at 298.15 K (kcal/mol): -1365.035387916
Atomization enthalpy at 298.15 K (kcal/mol): -1372.146319904
Atomization free energy at 298.15 K (kcal/mol): -1269.420586568