Molecule SMILES: CC12NC1C=CC2O
Rotational constants A, B, C (GHz): 2.75988, 2.46148, 1.72815
Dipole moment mu (Debye): 2.5768
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 817.7296
Zero-point vibrational energy (Hartree): 0.143218
Internal energy at 0 K (Hartree): -363.84382
Internal energy at 298.15 K (Hartree): -363.836609
Enthalpy at 298.15 K (Hartree): -363.835665
Free energy at 298.15 K (Hartree): -363.874781
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1639.236113119
Atomization energy at 298.15 K (kcal/mol): -1649.8203074221
Atomization enthalpy at 298.15 K (kcal/mol): -1659.303850939
Atomization free energy at 298.15 K (kcal/mol): -1524.914013463