Molecule SMILES: CC1(O)C2CC3CC1C23
Rotational constants A, B, C (GHz): 2.78313, 1.57966, 1.56269
Dipole moment mu (Debye): 1.2486
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1002.0972
Zero-point vibrational energy (Hartree): 0.183184
Internal energy at 0 K (Hartree): -387.05244
Internal energy at 298.15 K (Hartree): -387.044594
Enthalpy at 298.15 K (Hartree): -387.04365
Free energy at 298.15 K (Hartree): -387.083991
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -2014.560541181
Atomization energy at 298.15 K (kcal/mol): -2028.301733263
Atomization enthalpy at 298.15 K (kcal/mol): -2040.156633291
Atomization free energy at 298.15 K (kcal/mol): -1871.733217691