Molecule SMILES: C1C2C=C3CC4C3C2N14
Rotational constants A, B, C (GHz): 3.02011, 2.27796, 1.98295
Dipole moment mu (Debye): 0.5636
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 796.9301
Zero-point vibrational energy (Hartree): 0.150924
Internal energy at 0 K (Hartree): -364.699039
Internal energy at 298.15 K (Hartree): -364.693321
Enthalpy at 298.15 K (Hartree): -364.692377
Free energy at 298.15 K (Hartree): -364.728595
Heat capacity at 298.15 K (cal/mol K): 25.53
Atomization energy at 0 K (kcal/mol): -1781.2125344051
Atomization energy at 298.15 K (kcal/mol): -1793.6234074071
Atomization enthalpy at 298.15 K (kcal/mol): -1803.69931942
Atomization free energy at 298.15 K (kcal/mol): -1657.1376898711