Molecule SMILES: CC(CO)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.48361, 0.94498, 0.86721
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1402.6005
Zero-point vibrational energy (Hartree): 0.181389
Internal energy at 0 K (Hartree): -424.14574
Internal energy at 298.15 K (Hartree): -424.136538
Enthalpy at 298.15 K (Hartree): -424.135594
Free energy at 298.15 K (Hartree): -424.180193
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -1936.4312781181
Atomization energy at 298.15 K (kcal/mol): -1949.320940487
Atomization enthalpy at 298.15 K (kcal/mol): -1961.175840515
Atomization free energy at 298.15 K (kcal/mol): -1795.168962074