Molecule SMILES: C1C2NC3=COC=C3C12
Rotational constants A, B, C (GHz): 4.06823, 1.54962, 1.22539
Dipole moment mu (Debye): 1.9271
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 979.776
Zero-point vibrational energy (Hartree): 0.127969
Internal energy at 0 K (Hartree): -400.747319
Internal energy at 298.15 K (Hartree): -400.740998
Enthalpy at 298.15 K (Hartree): -400.740053
Free energy at 298.15 K (Hartree): -400.77774
Heat capacity at 298.15 K (cal/mol K): 26.501
Atomization energy at 0 K (kcal/mol): -1675.175436076
Atomization energy at 298.15 K (kcal/mol): -1685.430188154
Atomization enthalpy at 298.15 K (kcal/mol): -1694.319480648
Atomization free energy at 298.15 K (kcal/mol): -1564.758324927