Molecule SMILES: OC1C2CCC2=CC1=O
Rotational constants A, B, C (GHz): 3.05907, 1.53661, 1.14481
Dipole moment mu (Debye): 3.2446
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.049
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1055.0145
Zero-point vibrational energy (Hartree): 0.137102
Internal energy at 0 K (Hartree): -421.827642
Internal energy at 298.15 K (Hartree): -421.820074
Enthalpy at 298.15 K (Hartree): -421.81913
Free energy at 298.15 K (Hartree): -421.859915
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1737.5071600641
Atomization energy at 298.15 K (kcal/mol): -1747.867961163
Atomization enthalpy at 298.15 K (kcal/mol): -1757.350877171
Atomization free energy at 298.15 K (kcal/mol): -1621.6187979441