Molecule SMILES: CC1CC2(COC2=O)O1
Rotational constants A, B, C (GHz): 3.0976, 1.33431, 1.1006
Dipole moment mu (Debye): 4.2106
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1125.3157
Zero-point vibrational energy (Hartree): 0.135354
Internal energy at 0 K (Hartree): -458.972522
Internal energy at 298.15 K (Hartree): -458.964336
Enthalpy at 298.15 K (Hartree): -458.963392
Free energy at 298.15 K (Hartree): -459.005982
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1691.7448112211
Atomization energy at 298.15 K (kcal/mol): -1701.717184249
Atomization enthalpy at 298.15 K (kcal/mol): -1711.2001002571
Atomization free energy at 298.15 K (kcal/mol): -1576.3452786121