Molecule SMILES: CC1(C=O)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.29173, 1.95972, 1.22962
Dipole moment mu (Debye): 4.1281
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 986.6203
Zero-point vibrational energy (Hartree): 0.109198
Internal energy at 0 K (Hartree): -457.702291
Internal energy at 298.15 K (Hartree): -457.694087
Enthalpy at 298.15 K (Hartree): -457.693143
Free energy at 298.15 K (Hartree): -457.735307
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1522.5150465561
Atomization energy at 298.15 K (kcal/mol): -1530.699018934
Atomization enthalpy at 298.15 K (kcal/mol): -1538.995942932
Atomization free energy at 298.15 K (kcal/mol): -1420.207861723