Molecule SMILES: CC1(CCOC1=O)C=O
Rotational constants A, B, C (GHz): 2.03081, 1.71799, 1.37833
Dipole moment mu (Debye): 3.1084
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1025.4881
Zero-point vibrational energy (Hartree): 0.135129
Internal energy at 0 K (Hartree): -459.023274
Internal energy at 298.15 K (Hartree): -459.014596
Enthalpy at 298.15 K (Hartree): -459.013652
Free energy at 298.15 K (Hartree): -459.057021
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -1723.5921479891
Atomization energy at 298.15 K (kcal/mol): -1733.255786589
Atomization enthalpy at 298.15 K (kcal/mol): -1742.738702597
Atomization free energy at 298.15 K (kcal/mol): -1608.372710463