Molecule SMILES: CC(=O)C(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.11228, 1.29019, 0.93508
Dipole moment mu (Debye): 1.8778
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1310.3276
Zero-point vibrational energy (Hartree): 0.155871
Internal energy at 0 K (Hartree): -423.041178
Internal energy at 298.15 K (Hartree): -423.03125
Enthalpy at 298.15 K (Hartree): -423.030306
Free energy at 298.15 K (Hartree): -423.077162
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -1871.1603019741
Atomization energy at 298.15 K (kcal/mol): -1881.817287321
Atomization enthalpy at 298.15 K (kcal/mol): -1892.486195339
Atomization free energy at 298.15 K (kcal/mol): -1744.229663981