Molecule SMILES: CCC12COC1C(=O)O2
Rotational constants A, B, C (GHz): 2.79929, 1.40951, 1.09409
Dipole moment mu (Debye): 4.4792
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1127.0791
Zero-point vibrational energy (Hartree): 0.135137
Internal energy at 0 K (Hartree): -458.962614
Internal energy at 298.15 K (Hartree): -458.95443
Enthalpy at 298.15 K (Hartree): -458.953486
Free energy at 298.15 K (Hartree): -458.995708
Heat capacity at 298.15 K (cal/mol K): 30.191
Atomization energy at 0 K (kcal/mol): -1685.5274520491
Atomization energy at 298.15 K (kcal/mol): -1695.501080095
Atomization enthalpy at 298.15 K (kcal/mol): -1704.9839961031
Atomization free energy at 298.15 K (kcal/mol): -1569.898251146