Molecule SMILES: C1C2C3CC1C=CCC23
Rotational constants A, B, C (GHz): 2.36872, 2.08225, 1.58209
Dipole moment mu (Debye): 0.2626
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 960.0471
Zero-point vibrational energy (Hartree): 0.187755
Internal energy at 0 K (Hartree): -349.96951
Internal energy at 298.15 K (Hartree): -349.962735
Enthalpy at 298.15 K (Hartree): -349.961791
Free energy at 298.15 K (Hartree): -350.000225
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -2099.1970725741
Atomization energy at 298.15 K (kcal/mol): -2113.6109543041
Atomization enthalpy at 298.15 K (kcal/mol): -2125.465854332
Atomization free energy at 298.15 K (kcal/mol): -1956.1011752321