Molecule SMILES: CC1C(C)C1O
Rotational constants A, B, C (GHz): 3.86929, 3.62098, 2.67648
Dipole moment mu (Debye): 1.3139
Isotropic polarizability alpha (Bohr^3): 56.45
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 589.5057
Zero-point vibrational energy (Hartree): 0.141848
Internal energy at 0 K (Hartree): -271.61858
Internal energy at 298.15 K (Hartree): -271.611272
Enthalpy at 298.15 K (Hartree): -271.610327
Free energy at 298.15 K (Hartree): -271.649185
Heat capacity at 298.15 K (cal/mol K): 26.227
Atomization energy at 0 K (kcal/mol): -1454.196259199
Atomization energy at 298.15 K (kcal/mol): -1463.830404876
Atomization enthalpy at 298.15 K (kcal/mol): -1472.721579897
Atomization free energy at 298.15 K (kcal/mol): -1351.527629182