Molecule SMILES: CC12CCC1(CO)CO2
Rotational constants A, B, C (GHz): 2.48457, 1.31166, 1.272
Dipole moment mu (Debye): 2.4837
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1152.5265
Zero-point vibrational energy (Hartree): 0.181261
Internal energy at 0 K (Hartree): -424.194523
Internal energy at 298.15 K (Hartree): -424.185168
Enthalpy at 298.15 K (Hartree): -424.184224
Free energy at 298.15 K (Hartree): -424.228681
Heat capacity at 298.15 K (cal/mol K): 35.108
Atomization energy at 0 K (kcal/mol): -1967.0430496651
Atomization energy at 298.15 K (kcal/mol): -1979.8367031571
Atomization enthalpy at 298.15 K (kcal/mol): -1991.691603185
Atomization free energy at 298.15 K (kcal/mol): -1825.5956184661