Molecule SMILES: CC1(C)OC2COCC12
Rotational constants A, B, C (GHz): 2.93439, 1.46798, 1.31408
Dipole moment mu (Debye): 2.0559
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1081.1899
Zero-point vibrational energy (Hartree): 0.182944
Internal energy at 0 K (Hartree): -424.227668
Internal energy at 298.15 K (Hartree): -424.219338
Enthalpy at 298.15 K (Hartree): -424.218394
Free energy at 298.15 K (Hartree): -424.260055
Heat capacity at 298.15 K (cal/mol K): 33.04
Atomization energy at 0 K (kcal/mol): -1987.8418354701
Atomization energy at 298.15 K (kcal/mol): -2001.278685687
Atomization enthalpy at 298.15 K (kcal/mol): -2013.133585715
Atomization free energy at 298.15 K (kcal/mol): -1845.2830858321