Molecule SMILES: OC1(CC1)C1CCC1=O
Rotational constants A, B, C (GHz): 2.62743, 1.42095, 1.06951
Dipole moment mu (Debye): 1.8525
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1158.8511
Zero-point vibrational energy (Hartree): 0.156866
Internal energy at 0 K (Hartree): -423.014193
Internal energy at 298.15 K (Hartree): -423.005045
Enthalpy at 298.15 K (Hartree): -423.004101
Free energy at 298.15 K (Hartree): -423.048537
Heat capacity at 298.15 K (cal/mol K): 34.047
Atomization energy at 0 K (kcal/mol): -1854.226971609
Atomization energy at 298.15 K (kcal/mol): -1865.373413976
Atomization enthalpy at 298.15 K (kcal/mol): -1876.042321994
Atomization free energy at 298.15 K (kcal/mol): -1726.2672188561