Molecule SMILES: O1C2C3C=CC4C1C2N34
Rotational constants A, B, C (GHz): 3.07492, 2.28332, 2.16832
Dipole moment mu (Debye): 0.3023
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2069
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 747.6262
Zero-point vibrational energy (Hartree): 0.12789
Internal energy at 0 K (Hartree): -400.6751
Internal energy at 298.15 K (Hartree): -400.669754
Enthalpy at 298.15 K (Hartree): -400.66881
Free energy at 298.15 K (Hartree): -400.704442
Heat capacity at 298.15 K (cal/mol K): 23.533
Atomization energy at 0 K (kcal/mol): -1629.8573636051
Atomization energy at 298.15 K (kcal/mol): -1640.7239369581
Atomization enthalpy at 298.15 K (kcal/mol): -1649.613856961
Atomization free energy at 298.15 K (kcal/mol): -1518.7631702451