Molecule SMILES: CC1CC2(O)CCC1C2
Rotational constants A, B, C (GHz): 2.6478, 1.4794, 1.29732
Dipole moment mu (Debye): 1.3118
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1117.3832
Zero-point vibrational energy (Hartree): 0.208211
Internal energy at 0 K (Hartree): -388.319794
Internal energy at 298.15 K (Hartree): -388.311434
Enthalpy at 298.15 K (Hartree): -388.31049
Free energy at 298.15 K (Hartree): -388.352053
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -2181.9849624531
Atomization energy at 298.15 K (kcal/mol): -2197.1807203971
Atomization enthalpy at 298.15 K (kcal/mol): -2210.221612435
Atomization free energy at 298.15 K (kcal/mol): -2026.2309535631