Molecule SMILES: CC1OC2CC2C(=O)O1
Rotational constants A, B, C (GHz): 2.47063, 1.75254, 1.12104
Dipole moment mu (Debye): 3.577
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1072.6166
Zero-point vibrational energy (Hartree): 0.136046
Internal energy at 0 K (Hartree): -458.991106
Internal energy at 298.15 K (Hartree): -458.983298
Enthalpy at 298.15 K (Hartree): -458.982354
Free energy at 298.15 K (Hartree): -459.023552
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1703.4064384771
Atomization energy at 298.15 K (kcal/mol): -1713.616009907
Atomization enthalpy at 298.15 K (kcal/mol): -1723.098925915
Atomization free energy at 298.15 K (kcal/mol): -1587.3706117421