Molecule SMILES: CC1OCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 2.75262, 1.52248, 1.16092
Dipole moment mu (Debye): 1.9825
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1076.8047
Zero-point vibrational energy (Hartree): 0.134693
Internal energy at 0 K (Hartree): -458.95626
Internal energy at 298.15 K (Hartree): -458.947914
Enthalpy at 298.15 K (Hartree): -458.94697
Free energy at 298.15 K (Hartree): -458.989561
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1681.5402598631
Atomization energy at 298.15 K (kcal/mol): -1691.4122314511
Atomization enthalpy at 298.15 K (kcal/mol): -1700.8951474591
Atomization free energy at 298.15 K (kcal/mol): -1566.0409533231