Molecule SMILES: CCn1cc(nc1)C
Rotational constants A, B, C (GHz): 5.14984, 1.28838, 1.11988
Dipole moment mu (Debye): 3.6815
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1116.3899
Zero-point vibrational energy (Hartree): 0.154797
Internal energy at 0 K (Hartree): -344.034985
Internal energy at 298.15 K (Hartree): -344.026692
Enthalpy at 298.15 K (Hartree): -344.025747
Free energy at 298.15 K (Hartree): -344.068267
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1746.922932609
Atomization energy at 298.15 K (kcal/mol): -1757.7167149181
Atomization enthalpy at 298.15 K (kcal/mol): -1767.792626931
Atomization free energy at 298.15 K (kcal/mol): -1627.319717209