Molecule SMILES: CC1C(O)C1(C)C1CO1
Rotational constants A, B, C (GHz): 2.65625, 1.11505, 1.09106
Dipole moment mu (Debye): 0.8722
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1267.8284
Zero-point vibrational energy (Hartree): 0.179988
Internal energy at 0 K (Hartree): -424.185754
Internal energy at 298.15 K (Hartree): -424.175655
Enthalpy at 298.15 K (Hartree): -424.174711
Free energy at 298.15 K (Hartree): -424.220862
Heat capacity at 298.15 K (cal/mol K): 37.037
Atomization energy at 0 K (kcal/mol): -1961.540423244
Atomization energy at 298.15 K (kcal/mol): -1973.86721004
Atomization enthalpy at 298.15 K (kcal/mol): -1985.722110068
Atomization free energy at 298.15 K (kcal/mol): -1820.689125595