Molecule SMILES: CC1C2C3C=CC2(C)N13
Rotational constants A, B, C (GHz): 2.91016, 1.7482, 1.26961
Dipole moment mu (Debye): 1.5151
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1047.9054
Zero-point vibrational energy (Hartree): 0.171125
Internal energy at 0 K (Hartree): -365.936825
Internal energy at 298.15 K (Hartree): -365.928945
Enthalpy at 298.15 K (Hartree): -365.928001
Free energy at 298.15 K (Hartree): -365.968555
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1930.0827695651
Atomization energy at 298.15 K (kcal/mol): -1942.9140735971
Atomization enthalpy at 298.15 K (kcal/mol): -1954.17597762
Atomization free energy at 298.15 K (kcal/mol): -1794.0011678251