Molecule SMILES: CC1C2OCC2(O)C1=O
Rotational constants A, B, C (GHz): 2.27689, 1.72996, 1.20101
Dipole moment mu (Debye): 0.9153
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1057.3664
Zero-point vibrational energy (Hartree): 0.134053
Internal energy at 0 K (Hartree): -458.94132
Internal energy at 298.15 K (Hartree): -458.932708
Enthalpy at 298.15 K (Hartree): -458.931763
Free energy at 298.15 K (Hartree): -458.974666
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1672.1652754031
Atomization energy at 298.15 K (kcal/mol): -1681.870329597
Atomization enthalpy at 298.15 K (kcal/mol): -1691.352618096
Atomization free energy at 298.15 K (kcal/mol): -1556.694206768