Molecule SMILES: CC1(CCC1)C(=O)CO
Rotational constants A, B, C (GHz): 3.06409, 1.05734, 0.95812
Dipole moment mu (Debye): 3.1584
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1330.4186
Zero-point vibrational energy (Hartree): 0.181105
Internal energy at 0 K (Hartree): -424.234709
Internal energy at 298.15 K (Hartree): -424.225083
Enthalpy at 298.15 K (Hartree): -424.224139
Free energy at 298.15 K (Hartree): -424.269624
Heat capacity at 298.15 K (cal/mol K): 35.86
Atomization energy at 0 K (kcal/mol): -1992.2601263391
Atomization energy at 298.15 K (kcal/mol): -2004.8837248921
Atomization enthalpy at 298.15 K (kcal/mol): -2016.73862492
Atomization free energy at 298.15 K (kcal/mol): -1851.2877194531