Molecule SMILES: CC1CC2C3CC2(C1)O3
Rotational constants A, B, C (GHz): 3.60997, 1.30698, 1.21805
Dipole moment mu (Debye): 2.1735
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1119.4359
Zero-point vibrational energy (Hartree): 0.183735
Internal energy at 0 K (Hartree): -387.011353
Internal energy at 298.15 K (Hartree): -387.00368
Enthalpy at 298.15 K (Hartree): -387.002736
Free energy at 298.15 K (Hartree): -387.043624
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1988.778078898
Atomization energy at 298.15 K (kcal/mol): -2002.6278300371
Atomization enthalpy at 298.15 K (kcal/mol): -2014.482730065
Atomization free energy at 298.15 K (kcal/mol): -1846.4025618881