Molecule SMILES: OC1C=C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.07895, 1.6639, 1.49278
Dipole moment mu (Debye): 1.9053
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.163
Electronic spatial extent r2 (Bohr^2): 879.4498
Zero-point vibrational energy (Hartree): 0.124942
Internal energy at 0 K (Hartree): -400.592554
Internal energy at 298.15 K (Hartree): -400.586002
Enthalpy at 298.15 K (Hartree): -400.585058
Free energy at 298.15 K (Hartree): -400.623148
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1578.0590056911
Atomization energy at 298.15 K (kcal/mol): -1588.16880319
Atomization enthalpy at 298.15 K (kcal/mol): -1597.058723193
Atomization free energy at 298.15 K (kcal/mol): -1467.7504535991