Molecule SMILES: CC1(CO)CC2(CO2)C1
Rotational constants A, B, C (GHz): 3.05174, 1.07812, 0.95372
Dipole moment mu (Debye): 1.9549
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1312.8638
Zero-point vibrational energy (Hartree): 0.180579
Internal energy at 0 K (Hartree): -424.192596
Internal energy at 298.15 K (Hartree): -424.18318
Enthalpy at 298.15 K (Hartree): -424.182235
Free energy at 298.15 K (Hartree): -424.226709
Heat capacity at 298.15 K (cal/mol K): 35.95
Atomization energy at 0 K (kcal/mol): -1965.8338398221
Atomization energy at 298.15 K (kcal/mol): -1978.589215265
Atomization enthalpy at 298.15 K (kcal/mol): -1990.443487784
Atomization free energy at 298.15 K (kcal/mol): -1824.3581707181