Molecule SMILES: CC1C2C3C4C(N23)C14C
Rotational constants A, B, C (GHz): 2.54688, 2.10865, 1.44917
Dipole moment mu (Debye): 1.9024
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 967.2464
Zero-point vibrational energy (Hartree): 0.171923
Internal energy at 0 K (Hartree): -365.963492
Internal energy at 298.15 K (Hartree): -365.955898
Enthalpy at 298.15 K (Hartree): -365.954954
Free energy at 298.15 K (Hartree): -365.994978
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1946.816552068
Atomization energy at 298.15 K (kcal/mol): -1959.8273236741
Atomization enthalpy at 298.15 K (kcal/mol): -1971.089227697
Atomization free energy at 298.15 K (kcal/mol): -1810.5818381321