Molecule SMILES: CCC1C(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.02424, 1.48736, 1.01984
Dipole moment mu (Debye): 2.2266
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1256.0092
Zero-point vibrational energy (Hartree): 0.180418
Internal energy at 0 K (Hartree): -424.238665
Internal energy at 298.15 K (Hartree): -424.228544
Enthalpy at 298.15 K (Hartree): -424.2276
Free energy at 298.15 K (Hartree): -424.273541
Heat capacity at 298.15 K (cal/mol K): 36.994
Atomization energy at 0 K (kcal/mol): -1994.7425519431
Atomization energy at 298.15 K (kcal/mol): -2007.0555335411
Atomization enthalpy at 298.15 K (kcal/mol): -2018.910433569
Atomization free energy at 298.15 K (kcal/mol): -1853.7456722061