Molecule SMILES: CC1C2C3C=CC1(C)N23
Rotational constants A, B, C (GHz): 2.12246, 2.01113, 1.67798
Dipole moment mu (Debye): 1.6293
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 972.1892
Zero-point vibrational energy (Hartree): 0.171592
Internal energy at 0 K (Hartree): -365.982698
Internal energy at 298.15 K (Hartree): -365.974829
Enthalpy at 298.15 K (Hartree): -365.973885
Free energy at 298.15 K (Hartree): -366.014368
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -1958.8684899221
Atomization energy at 298.15 K (kcal/mol): -1971.7066965531
Atomization enthalpy at 298.15 K (kcal/mol): -1982.968600576
Atomization free energy at 298.15 K (kcal/mol): -1822.7492376421