Molecule SMILES: CC12NC1C=CC1OC21
Rotational constants A, B, C (GHz): 2.65262, 1.82586, 1.37155
Dipole moment mu (Debye): 3.2036
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 985.4994
Zero-point vibrational energy (Hartree): 0.148923
Internal energy at 0 K (Hartree): -401.913047
Internal energy at 298.15 K (Hartree): -401.905677
Enthalpy at 298.15 K (Hartree): -401.904733
Free energy at 298.15 K (Hartree): -401.94442
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1778.828627714
Atomization energy at 298.15 K (kcal/mol): -1790.2022283391
Atomization enthalpy at 298.15 K (kcal/mol): -1800.278140352
Atomization free energy at 298.15 K (kcal/mol): -1655.637943361