Molecule SMILES: O=CC1C2C=CC3C2N13
Rotational constants A, B, C (GHz): 3.16696, 1.6916, 1.47522
Dipole moment mu (Debye): 2.1182
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 910.7739
Zero-point vibrational energy (Hartree): 0.124826
Internal energy at 0 K (Hartree): -400.700357
Internal energy at 298.15 K (Hartree): -400.693396
Enthalpy at 298.15 K (Hartree): -400.692452
Free energy at 298.15 K (Hartree): -400.732227
Heat capacity at 298.15 K (cal/mol K): 26.975
Atomization energy at 0 K (kcal/mol): -1645.7063584181
Atomization energy at 298.15 K (kcal/mol): -1655.559504736
Atomization enthalpy at 298.15 K (kcal/mol): -1664.449424739
Atomization free energy at 298.15 K (kcal/mol): -1536.1985078101