Molecule SMILES: CC12NC1C=CC2C=O
Rotational constants A, B, C (GHz): 2.48966, 1.53022, 1.15674
Dipole moment mu (Debye): 3.6968
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1098.5733
Zero-point vibrational energy (Hartree): 0.147378
Internal energy at 0 K (Hartree): -401.94102
Internal energy at 298.15 K (Hartree): -401.93276
Enthalpy at 298.15 K (Hartree): -401.931816
Free energy at 298.15 K (Hartree): -401.974129
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1796.381936971
Atomization energy at 298.15 K (kcal/mol): -1807.197054586
Atomization enthalpy at 298.15 K (kcal/mol): -1817.272966599
Atomization free energy at 298.15 K (kcal/mol): -1674.280608242