Molecule SMILES: CC1C=CC(=O)N1C=N
Rotational constants A, B, C (GHz): 2.33353, 1.72452, 1.05992
Dipole moment mu (Debye): 5.8887
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1116.6765
Zero-point vibrational energy (Hartree): 0.136525
Internal energy at 0 K (Hartree): -418.052829
Internal energy at 298.15 K (Hartree): -418.044442
Enthalpy at 298.15 K (Hartree): -418.043498
Free energy at 298.15 K (Hartree): -418.086039
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1717.938919408
Atomization energy at 298.15 K (kcal/mol): -1727.7851631271
Atomization enthalpy at 298.15 K (kcal/mol): -1737.2680791351
Atomization free energy at 298.15 K (kcal/mol): -1602.2783430551