Molecule SMILES: CC1CC2(CO)CC1O2
Rotational constants A, B, C (GHz): 3.63624, 1.15876, 1.10581
Dipole moment mu (Debye): 2.1617
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1204.4216
Zero-point vibrational energy (Hartree): 0.183291
Internal energy at 0 K (Hartree): -424.212724
Internal energy at 298.15 K (Hartree): -424.20428
Enthalpy at 298.15 K (Hartree): -424.203336
Free energy at 298.15 K (Hartree): -424.24542
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1978.4643409741
Atomization energy at 298.15 K (kcal/mol): -1991.829655165
Atomization enthalpy at 298.15 K (kcal/mol): -2003.684555193
Atomization free energy at 298.15 K (kcal/mol): -1836.0994916171