Molecule SMILES: CC12NC3C=CC1C23O
Rotational constants A, B, C (GHz): 2.44495, 1.80838, 1.5388
Dipole moment mu (Debye): 1.1839
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 962.6661
Zero-point vibrational energy (Hartree): 0.148134
Internal energy at 0 K (Hartree): -401.895321
Internal energy at 298.15 K (Hartree): -401.887631
Enthalpy at 298.15 K (Hartree): -401.886687
Free energy at 298.15 K (Hartree): -401.926825
Heat capacity at 298.15 K (cal/mol K): 31.275
Atomization energy at 0 K (kcal/mol): -1767.7054031801
Atomization energy at 298.15 K (kcal/mol): -1778.8782009251
Atomization enthalpy at 298.15 K (kcal/mol): -1788.954112938
Atomization free energy at 298.15 K (kcal/mol): -1644.596922506