Molecule SMILES: OC12CC1(OC2=O)C=O
Rotational constants A, B, C (GHz): 3.00108, 1.39615, 1.16134
Dipole moment mu (Debye): 2.9237
Isotropic polarizability alpha (Bohr^3): 61.39
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1020.9324
Zero-point vibrational energy (Hartree): 0.086343
Internal energy at 0 K (Hartree): -493.691784
Internal energy at 298.15 K (Hartree): -493.683718
Enthalpy at 298.15 K (Hartree): -493.682774
Free energy at 298.15 K (Hartree): -493.724654
Heat capacity at 298.15 K (cal/mol K): 28.908
Atomization energy at 0 K (kcal/mol): -1379.5885766441
Atomization energy at 298.15 K (kcal/mol): -1386.081412267
Atomization enthalpy at 298.15 K (kcal/mol): -1393.192344255
Atomization free energy at 298.15 K (kcal/mol): -1290.304713597