Molecule SMILES: CC(O)C12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.01386, 1.27635, 1.23255
Dipole moment mu (Debye): 1.5421
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1143.6301
Zero-point vibrational energy (Hartree): 0.182853
Internal energy at 0 K (Hartree): -424.210584
Internal energy at 298.15 K (Hartree): -424.201936
Enthalpy at 298.15 K (Hartree): -424.200992
Free energy at 298.15 K (Hartree): -424.243752
Heat capacity at 298.15 K (cal/mol K): 33.953
Atomization energy at 0 K (kcal/mol): -1977.1214717141
Atomization energy at 298.15 K (kcal/mol): -1990.3587740691
Atomization enthalpy at 298.15 K (kcal/mol): -2002.213674097
Atomization free energy at 298.15 K (kcal/mol): -1835.0528066051