Molecule SMILES: CCC1C(C=O)C1C=O
Rotational constants A, B, C (GHz): 1.73842, 1.25604, 0.84613
Dipole moment mu (Debye): 3.5407
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1406.0684
Zero-point vibrational energy (Hartree): 0.156568
Internal energy at 0 K (Hartree): -423.033934
Internal energy at 298.15 K (Hartree): -423.024136
Enthalpy at 298.15 K (Hartree): -423.023192
Free energy at 298.15 K (Hartree): -423.069479
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1866.6146267781
Atomization energy at 298.15 K (kcal/mol): -1877.3531882951
Atomization enthalpy at 298.15 K (kcal/mol): -1888.022096313
Atomization free energy at 298.15 K (kcal/mol): -1739.4085123341