Molecule SMILES: CC12CC1OC(=O)C2O
Rotational constants A, B, C (GHz): 2.6287, 1.6344, 1.23523
Dipole moment mu (Debye): 3.2413
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1032.4417
Zero-point vibrational energy (Hartree): 0.135456
Internal energy at 0 K (Hartree): -458.989558
Internal energy at 298.15 K (Hartree): -458.981394
Enthalpy at 298.15 K (Hartree): -458.98045
Free energy at 298.15 K (Hartree): -459.022155
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1702.4350545451
Atomization energy at 298.15 K (kcal/mol): -1712.4212327711
Atomization enthalpy at 298.15 K (kcal/mol): -1721.9041487791
Atomization free energy at 298.15 K (kcal/mol): -1586.493981669