Molecule SMILES: O=CC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.17403, 1.7024, 1.45003
Dipole moment mu (Debye): 1.5886
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 914.7534
Zero-point vibrational energy (Hartree): 0.125208
Internal energy at 0 K (Hartree): -400.706631
Internal energy at 298.15 K (Hartree): -400.699767
Enthalpy at 298.15 K (Hartree): -400.698823
Free energy at 298.15 K (Hartree): -400.738161
Heat capacity at 298.15 K (cal/mol K): 26.741
Atomization energy at 0 K (kcal/mol): -1649.6433498841
Atomization energy at 298.15 K (kcal/mol): -1659.5573645751
Atomization enthalpy at 298.15 K (kcal/mol): -1668.447284578
Atomization free energy at 298.15 K (kcal/mol): -1539.9221462161