Molecule SMILES: C1CN1C1C2CC=CC12
Rotational constants A, B, C (GHz): 3.30503, 1.25716, 1.21991
Dipole moment mu (Debye): 1.0961
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1138.0178
Zero-point vibrational energy (Hartree): 0.172496
Internal energy at 0 K (Hartree): -365.970089
Internal energy at 298.15 K (Hartree): -365.962404
Enthalpy at 298.15 K (Hartree): -365.96146
Free energy at 298.15 K (Hartree): -366.002536
Heat capacity at 298.15 K (cal/mol K): 30.497
Atomization energy at 0 K (kcal/mol): -1950.956228941
Atomization energy at 298.15 K (kcal/mol): -1963.909897228
Atomization enthalpy at 298.15 K (kcal/mol): -1975.171801251
Atomization free energy at 298.15 K (kcal/mol): -1815.324551154