Molecule SMILES: CC1(CC=O)OC1C=O
Rotational constants A, B, C (GHz): 4.69304, 0.83777, 0.78842
Dipole moment mu (Debye): 2.9335
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1418.6636
Zero-point vibrational energy (Hartree): 0.13128
Internal energy at 0 K (Hartree): -458.958632
Internal energy at 298.15 K (Hartree): -458.94899
Enthalpy at 298.15 K (Hartree): -458.948046
Free energy at 298.15 K (Hartree): -458.994115
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1683.0287112111
Atomization energy at 298.15 K (kcal/mol): -1692.087431135
Atomization enthalpy at 298.15 K (kcal/mol): -1701.570347143
Atomization free energy at 298.15 K (kcal/mol): -1568.8986293091