Molecule SMILES: OC12C3CC1=CCC2O3
Rotational constants A, B, C (GHz): 2.36013, 2.02518, 1.86219
Dipole moment mu (Debye): 1.687
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 868.0083
Zero-point vibrational energy (Hartree): 0.136376
Internal energy at 0 K (Hartree): -421.756053
Internal energy at 298.15 K (Hartree): -421.748951
Enthalpy at 298.15 K (Hartree): -421.748007
Free energy at 298.15 K (Hartree): -421.78717
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1692.5844182631
Atomization energy at 298.15 K (kcal/mol): -1703.2376385561
Atomization enthalpy at 298.15 K (kcal/mol): -1712.720554564
Atomization free energy at 298.15 K (kcal/mol): -1575.970655739