Molecule SMILES: COC1(C)CCC1C
Rotational constants A, B, C (GHz): 2.76917, 1.73294, 1.47281
Dipole moment mu (Debye): 1.0081
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1018.9716
Zero-point vibrational energy (Hartree): 0.198548
Internal energy at 0 K (Hartree): -350.194741
Internal energy at 298.15 K (Hartree): -350.185383
Enthalpy at 298.15 K (Hartree): -350.184439
Free energy at 298.15 K (Hartree): -350.228114
Heat capacity at 298.15 K (cal/mol K): 35.158
Atomization energy at 0 K (kcal/mol): -2007.3611304241
Atomization energy at 298.15 K (kcal/mol): -2021.041454133
Atomization enthalpy at 298.15 K (kcal/mol): -2033.489977675
Atomization free energy at 298.15 K (kcal/mol): -1861.433284965