Molecule SMILES: CC1(CO)COC1=O
Rotational constants A, B, C (GHz): 2.79151, 1.92332, 1.58607
Dipole moment mu (Debye): 3.3796
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 871.665
Zero-point vibrational energy (Hartree): 0.129867
Internal energy at 0 K (Hartree): -420.90075
Internal energy at 298.15 K (Hartree): -420.892693
Enthalpy at 298.15 K (Hartree): -420.891748
Free energy at 298.15 K (Hartree): -420.933117
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1550.5552862211
Atomization energy at 298.15 K (kcal/mol): -1559.719427657
Atomization enthalpy at 298.15 K (kcal/mol): -1568.60934766
Atomization free energy at 298.15 K (kcal/mol): -1443.59700468