Molecule SMILES: C1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 7.34234, 1.58771, 1.45247
Dipole moment mu (Debye): 4.3374
Isotropic polarizability alpha (Bohr^3): 56.36
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0936
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 820.7111
Zero-point vibrational energy (Hartree): 0.100024
Internal energy at 0 K (Hartree): -344.454591
Internal energy at 298.15 K (Hartree): -344.447535
Enthalpy at 298.15 K (Hartree): -344.446591
Free energy at 298.15 K (Hartree): -344.486551
Heat capacity at 298.15 K (cal/mol K): 24.053
Atomization energy at 0 K (kcal/mol): -1311.453021915
Atomization energy at 298.15 K (kcal/mol): -1318.579641628
Atomization enthalpy at 298.15 K (kcal/mol): -1325.691828634
Atomization free energy at 298.15 K (kcal/mol): -1226.99344806