Molecule SMILES: C1CCC(CC1)(C=O)O
Rotational constants A, B, C (GHz): 3.14549, 1.18012, 1.06844
Dipole moment mu (Debye): 2.2472
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1215.6429
Zero-point vibrational energy (Hartree): 0.183274
Internal energy at 0 K (Hartree): -424.265395
Internal energy at 298.15 K (Hartree): -424.256716
Enthalpy at 298.15 K (Hartree): -424.255772
Free energy at 298.15 K (Hartree): -424.298469
Heat capacity at 298.15 K (cal/mol K): 34.011
Atomization energy at 0 K (kcal/mol): -2011.5158675131
Atomization energy at 298.15 K (kcal/mol): -2024.733717089
Atomization enthalpy at 298.15 K (kcal/mol): -2036.588617117
Atomization free energy at 298.15 K (kcal/mol): -1869.388216558