Molecule SMILES: CC(CO)(CO)C1CC1
Rotational constants A, B, C (GHz): 2.30033, 1.18669, 1.04742
Dipole moment mu (Debye): 2.3053
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1303.3692
Zero-point vibrational energy (Hartree): 0.20469
Internal energy at 0 K (Hartree): -425.402455
Internal energy at 298.15 K (Hartree): -425.392123
Enthalpy at 298.15 K (Hartree): -425.391179
Free energy at 298.15 K (Hartree): -425.437326
Heat capacity at 298.15 K (cal/mol K): 39.273
Atomization energy at 0 K (kcal/mol): -2097.179631139
Atomization energy at 298.15 K (kcal/mol): -2111.1373138261
Atomization enthalpy at 298.15 K (kcal/mol): -2124.1782058641
Atomization free energy at 298.15 K (kcal/mol): -1942.808652085