Molecule SMILES: N=CN1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.60993, 1.32647, 0.97003
Dipole moment mu (Debye): 3.5913
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.1059
HOMO-LUMO gap (Hartree): 0.1507
Electronic spatial extent r2 (Bohr^2): 1108.4837
Zero-point vibrational energy (Hartree): 0.090052
Internal energy at 0 K (Hartree): -452.797078
Internal energy at 298.15 K (Hartree): -452.789628
Enthalpy at 298.15 K (Hartree): -452.788684
Free energy at 298.15 K (Hartree): -452.829316
Heat capacity at 298.15 K (cal/mol K): 27.088
Atomization energy at 0 K (kcal/mol): -1421.462252214
Atomization energy at 298.15 K (kcal/mol): -1428.341633381
Atomization enthalpy at 298.15 K (kcal/mol): -1435.452565369
Atomization free energy at 298.15 K (kcal/mol): -1331.677636985