Molecule SMILES: CC1CC1C(O)CO
Rotational constants A, B, C (GHz): 3.79985, 1.18425, 1.01759
Dipole moment mu (Debye): 2.6228
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1204.475
Zero-point vibrational energy (Hartree): 0.175981
Internal energy at 0 K (Hartree): -386.122548
Internal energy at 298.15 K (Hartree): -386.113274
Enthalpy at 298.15 K (Hartree): -386.112329
Free energy at 298.15 K (Hartree): -386.156559
Heat capacity at 298.15 K (cal/mol K): 34.146
Atomization energy at 0 K (kcal/mol): -1825.7261403381
Atomization energy at 298.15 K (kcal/mol): -1837.6814418061
Atomization enthalpy at 298.15 K (kcal/mol): -1848.943345829
Atomization free energy at 298.15 K (kcal/mol): -1693.3135837211