Molecule SMILES: CC(C)C1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.00111, 1.21078, 1.17725
Dipole moment mu (Debye): 1.787
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1197.9766
Zero-point vibrational energy (Hartree): 0.180988
Internal energy at 0 K (Hartree): -387.007887
Internal energy at 298.15 K (Hartree): -386.999091
Enthalpy at 298.15 K (Hartree): -386.998146
Free energy at 298.15 K (Hartree): -387.041994
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1986.603132704
Atomization energy at 298.15 K (kcal/mol): -1999.7481912361
Atomization enthalpy at 298.15 K (kcal/mol): -2011.602463755
Atomization free energy at 298.15 K (kcal/mol): -1845.3797222181