Molecule SMILES: CC1C2C3C4C(N14)C23C
Rotational constants A, B, C (GHz): 2.67667, 1.81927, 1.48845
Dipole moment mu (Debye): 1.6102
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 990.9169
Zero-point vibrational energy (Hartree): 0.171749
Internal energy at 0 K (Hartree): -365.96607
Internal energy at 298.15 K (Hartree): -365.958425
Enthalpy at 298.15 K (Hartree): -365.95748
Free energy at 298.15 K (Hartree): -365.997695
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1948.4342702701
Atomization energy at 298.15 K (kcal/mol): -1961.4130389171
Atomization enthalpy at 298.15 K (kcal/mol): -1972.674315431
Atomization free energy at 298.15 K (kcal/mol): -1812.2867800851