Molecule SMILES: CC1CCC(C)C1O
Rotational constants A, B, C (GHz): 3.2689, 1.66383, 1.3178
Dipole moment mu (Debye): 1.3701
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1041.7013
Zero-point vibrational energy (Hartree): 0.200734
Internal energy at 0 K (Hartree): -350.22897
Internal energy at 298.15 K (Hartree): -350.219952
Enthalpy at 298.15 K (Hartree): -350.219008
Free energy at 298.15 K (Hartree): -350.26223
Heat capacity at 298.15 K (cal/mol K): 34.179
Atomization energy at 0 K (kcal/mol): -2028.8401359851
Atomization energy at 298.15 K (kcal/mol): -2042.733812754
Atomization enthalpy at 298.15 K (kcal/mol): -2055.182336296
Atomization free energy at 298.15 K (kcal/mol): -1882.841382009