Molecule SMILES: CC(O)CC1C2CC1O2
Rotational constants A, B, C (GHz): 4.02261, 0.91295, 0.86384
Dipole moment mu (Debye): 3.0948
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1425.0467
Zero-point vibrational energy (Hartree): 0.181251
Internal energy at 0 K (Hartree): -424.152017
Internal energy at 298.15 K (Hartree): -424.142956
Enthalpy at 298.15 K (Hartree): -424.142012
Free energy at 298.15 K (Hartree): -424.186537
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1940.3701521111
Atomization energy at 298.15 K (kcal/mol): -1953.3482932491
Atomization enthalpy at 298.15 K (kcal/mol): -1965.203193277
Atomization free energy at 298.15 K (kcal/mol): -1799.14987917