Molecule SMILES: CC1(C)OC2COC12C
Rotational constants A, B, C (GHz): 2.32052, 1.66697, 1.44701
Dipole moment mu (Debye): 1.4354
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1056.6668
Zero-point vibrational energy (Hartree): 0.180167
Internal energy at 0 K (Hartree): -424.203757
Internal energy at 298.15 K (Hartree): -424.194563
Enthalpy at 298.15 K (Hartree): -424.193619
Free energy at 298.15 K (Hartree): -424.236891
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -1972.8374677711
Atomization energy at 298.15 K (kcal/mol): -1985.7321502121
Atomization enthalpy at 298.15 K (kcal/mol): -1997.58705024
Atomization free energy at 298.15 K (kcal/mol): -1830.747467356