Molecule SMILES: CC1C=CC2CCC1C2
Rotational constants A, B, C (GHz): 2.71389, 1.58498, 1.35048
Dipole moment mu (Debye): 0.2155
Isotropic polarizability alpha (Bohr^3): 89.4
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1090.6992
Zero-point vibrational energy (Hartree): 0.209866
Internal energy at 0 K (Hartree): -351.19049
Internal energy at 298.15 K (Hartree): -351.182696
Enthalpy at 298.15 K (Hartree): -351.181752
Free energy at 298.15 K (Hartree): -351.222278
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -2237.5213914801
Atomization energy at 298.15 K (kcal/mol): -2253.0729470271
Atomization enthalpy at 298.15 K (kcal/mol): -2266.113839065
Atomization free energy at 298.15 K (kcal/mol): -2081.7278495231