Molecule SMILES: OC1C2C3C(=O)C1C23O
Rotational constants A, B, C (GHz): 2.35782, 1.82945, 1.28611
Dipole moment mu (Debye): 2.6557
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 969.9542
Zero-point vibrational energy (Hartree): 0.111551
Internal energy at 0 K (Hartree): -457.715579
Internal energy at 298.15 K (Hartree): -457.707945
Enthalpy at 298.15 K (Hartree): -457.707001
Free energy at 298.15 K (Hartree): -457.747485
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1530.8533861481
Atomization energy at 298.15 K (kcal/mol): -1539.395038656
Atomization enthalpy at 298.15 K (kcal/mol): -1547.691962654
Atomization free energy at 298.15 K (kcal/mol): -1427.8496663251