Molecule SMILES: OC12CC3CC1(O)C2O3
Rotational constants A, B, C (GHz): 2.4734, 1.96606, 1.52195
Dipole moment mu (Debye): 1.0308
Isotropic polarizability alpha (Bohr^3): 66.06
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 911.8642
Zero-point vibrational energy (Hartree): 0.136628
Internal energy at 0 K (Hartree): -458.939609
Internal energy at 298.15 K (Hartree): -458.932299
Enthalpy at 298.15 K (Hartree): -458.931355
Free energy at 298.15 K (Hartree): -458.97073
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1671.0916075041
Atomization energy at 298.15 K (kcal/mol): -1681.6136784161
Atomization enthalpy at 298.15 K (kcal/mol): -1691.096594424
Atomization free energy at 298.15 K (kcal/mol): -1554.2243313441