Molecule SMILES: CC1C(O)C1C1(C)CC1
Rotational constants A, B, C (GHz): 2.30647, 1.36978, 1.13604
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1231.3528
Zero-point vibrational energy (Hartree): 0.204176
Internal energy at 0 K (Hartree): -388.257838
Internal energy at 298.15 K (Hartree): -388.247663
Enthalpy at 298.15 K (Hartree): -388.246719
Free energy at 298.15 K (Hartree): -388.292898
Heat capacity at 298.15 K (cal/mol K): 38.578
Atomization energy at 0 K (kcal/mol): -2143.107014849
Atomization energy at 298.15 K (kcal/mol): -2157.163843958
Atomization enthalpy at 298.15 K (kcal/mol): -2170.204735996
Atomization free energy at 298.15 K (kcal/mol): -1989.110658668