Molecule SMILES: CCC1CC(O1)C(C)C
Rotational constants A, B, C (GHz): 3.27894, 0.86323, 0.81323
Dipole moment mu (Debye): 1.4416
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1613.1662
Zero-point vibrational energy (Hartree): 0.22743
Internal energy at 0 K (Hartree): -389.494078
Internal energy at 298.15 K (Hartree): -389.483389
Enthalpy at 298.15 K (Hartree): -389.482445
Free energy at 298.15 K (Hartree): -389.530252
Heat capacity at 298.15 K (cal/mol K): 39.436
Atomization energy at 0 K (kcal/mol): -2291.0071210951
Atomization energy at 298.15 K (kcal/mol): -2306.5185160661
Atomization enthalpy at 298.15 K (kcal/mol): -2320.745400114
Atomization free energy at 298.15 K (kcal/mol): -2124.3388481681