Molecule SMILES: CC1(O)C2COC12C=O
Rotational constants A, B, C (GHz): 2.32562, 1.59522, 1.19836
Dipole moment mu (Debye): 5.3886
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1072.1828
Zero-point vibrational energy (Hartree): 0.133026
Internal energy at 0 K (Hartree): -458.920044
Internal energy at 298.15 K (Hartree): -458.911241
Enthalpy at 298.15 K (Hartree): -458.910296
Free energy at 298.15 K (Hartree): -458.953192
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1658.8143939191
Atomization energy at 298.15 K (kcal/mol): -1668.399593894
Atomization enthalpy at 298.15 K (kcal/mol): -1677.881882393
Atomization free energy at 298.15 K (kcal/mol): -1543.219078502