Molecule SMILES: CC1C2CC3C4C3N2C14
Rotational constants A, B, C (GHz): 2.97348, 1.85955, 1.71856
Dipole moment mu (Debye): 1.5897
Isotropic polarizability alpha (Bohr^3): 80.0
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 912.5333
Zero-point vibrational energy (Hartree): 0.174409
Internal energy at 0 K (Hartree): -365.962429
Internal energy at 298.15 K (Hartree): -365.955765
Enthalpy at 298.15 K (Hartree): -365.954821
Free energy at 298.15 K (Hartree): -365.993091
Heat capacity at 298.15 K (cal/mol K): 28.374
Atomization energy at 0 K (kcal/mol): -1946.149510001
Atomization energy at 298.15 K (kcal/mol): -1959.7438649771
Atomization enthalpy at 298.15 K (kcal/mol): -1971.005769
Atomization free energy at 298.15 K (kcal/mol): -1809.3977286491