Molecule SMILES: CC1OC1(CO)C1CO1
Rotational constants A, B, C (GHz): 2.68927, 1.27453, 1.00197
Dipole moment mu (Debye): 2.869
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1226.8483
Zero-point vibrational energy (Hartree): 0.157179
Internal energy at 0 K (Hartree): -460.11485
Internal energy at 298.15 K (Hartree): -460.105557
Enthalpy at 298.15 K (Hartree): -460.104613
Free energy at 298.15 K (Hartree): -460.148977
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1780.7142922591
Atomization energy at 298.15 K (kcal/mol): -1791.769118312
Atomization enthalpy at 298.15 K (kcal/mol): -1802.43802633
Atomization free energy at 298.15 K (kcal/mol): -1652.362346381