Molecule SMILES: CC(=O)C1(O)CC1C=O
Rotational constants A, B, C (GHz): 2.32264, 1.24917, 1.04614
Dipole moment mu (Debye): 4.6642
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1209.3365
Zero-point vibrational energy (Hartree): 0.131706
Internal energy at 0 K (Hartree): -458.975416
Internal energy at 298.15 K (Hartree): -458.965742
Enthalpy at 298.15 K (Hartree): -458.964798
Free energy at 298.15 K (Hartree): -459.010397
Heat capacity at 298.15 K (cal/mol K): 34.58
Atomization energy at 0 K (kcal/mol): -1693.5608222671
Atomization energy at 298.15 K (kcal/mol): -1702.599461903
Atomization enthalpy at 298.15 K (kcal/mol): -1712.082377911
Atomization free energy at 298.15 K (kcal/mol): -1579.1157308471