Molecule SMILES: CC1(CO)CO1
Rotational constants A, B, C (GHz): 5.44881, 3.03126, 2.49382
Dipole moment mu (Debye): 1.7232
Isotropic polarizability alpha (Bohr^3): 49.21
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3421
Electronic spatial extent r2 (Bohr^2): 566.509
Zero-point vibrational energy (Hartree): 0.118491
Internal energy at 0 K (Hartree): -307.545713
Internal energy at 298.15 K (Hartree): -307.539052
Enthalpy at 298.15 K (Hartree): -307.538108
Free energy at 298.15 K (Hartree): -307.575814
Heat capacity at 298.15 K (cal/mol K): 23.915
Atomization energy at 0 K (kcal/mol): -1272.138328047
Atomization energy at 298.15 K (kcal/mol): -1280.4007390501
Atomization enthalpy at 298.15 K (kcal/mol): -1288.10654957
Atomization free energy at 298.15 K (kcal/mol): -1182.268371594