Molecule SMILES: CC(C)(C)C1COCO1
Rotational constants A, B, C (GHz): 2.84831, 1.18734, 1.05928
Dipole moment mu (Debye): 1.2327
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1272.8749
Zero-point vibrational energy (Hartree): 0.204724
Internal energy at 0 K (Hartree): -425.434985
Internal energy at 298.15 K (Hartree): -425.425081
Enthalpy at 298.15 K (Hartree): -425.424137
Free energy at 298.15 K (Hartree): -425.469558
Heat capacity at 298.15 K (cal/mol K): 37.218
Atomization energy at 0 K (kcal/mol): -2117.5924989091
Atomization energy at 298.15 K (kcal/mol): -2131.8187554481
Atomization enthalpy at 298.15 K (kcal/mol): -2144.859647486
Atomization free energy at 298.15 K (kcal/mol): -1963.0345221731