Molecule SMILES: COC(C)C1CCC1C
Rotational constants A, B, C (GHz): 2.13351, 1.28051, 1.06541
Dipole moment mu (Debye): 1.1394
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1340.332
Zero-point vibrational energy (Hartree): 0.22752
Internal energy at 0 K (Hartree): -389.478334
Internal energy at 298.15 K (Hartree): -389.467682
Enthalpy at 298.15 K (Hartree): -389.466738
Free energy at 298.15 K (Hartree): -389.513919
Heat capacity at 298.15 K (cal/mol K): 39.458
Atomization energy at 0 K (kcal/mol): -2281.1276193991
Atomization energy at 298.15 K (kcal/mol): -2296.6622322031
Atomization enthalpy at 298.15 K (kcal/mol): -2310.889116251
Atomization free energy at 298.15 K (kcal/mol): -2114.0897436711