Molecule SMILES: OC1CC2(CCC2=O)C1
Rotational constants A, B, C (GHz): 2.83251, 1.48047, 1.16447
Dipole moment mu (Debye): 3.8796
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1096.7919
Zero-point vibrational energy (Hartree): 0.158833
Internal energy at 0 K (Hartree): -423.024876
Internal energy at 298.15 K (Hartree): -423.016597
Enthalpy at 298.15 K (Hartree): -423.015652
Free energy at 298.15 K (Hartree): -423.057973
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1860.9306502561
Atomization energy at 298.15 K (kcal/mol): -1872.6223979441
Atomization enthalpy at 298.15 K (kcal/mol): -1883.290678453
Atomization free energy at 298.15 K (kcal/mol): -1732.18839378