Molecule SMILES: CC1C2C=CC3N2C13C
Rotational constants A, B, C (GHz): 2.42186, 1.94806, 1.45052
Dipole moment mu (Debye): 1.7567
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 998.3081
Zero-point vibrational energy (Hartree): 0.171869
Internal energy at 0 K (Hartree): -365.983094
Internal energy at 298.15 K (Hartree): -365.975162
Enthalpy at 298.15 K (Hartree): -365.974218
Free energy at 298.15 K (Hartree): -366.014942
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1959.1169834861
Atomization energy at 298.15 K (kcal/mol): -1971.9156570501
Atomization enthalpy at 298.15 K (kcal/mol): -1983.177561073
Atomization free energy at 298.15 K (kcal/mol): -1823.1094278081