Molecule SMILES: CCC(=O)C1CC1C=O
Rotational constants A, B, C (GHz): 2.91664, 0.92533, 0.82258
Dipole moment mu (Debye): 4.1374
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1474.2395
Zero-point vibrational energy (Hartree): 0.156587
Internal energy at 0 K (Hartree): -423.051174
Internal energy at 298.15 K (Hartree): -423.041384
Enthalpy at 298.15 K (Hartree): -423.040439
Free energy at 298.15 K (Hartree): -423.087074
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -1877.4328819381
Atomization energy at 298.15 K (kcal/mol): -1888.176463527
Atomization enthalpy at 298.15 K (kcal/mol): -1898.844744036
Atomization free energy at 298.15 K (kcal/mol): -1750.449533189