Molecule SMILES: CC1OC(C)(C)CC1=O
Rotational constants A, B, C (GHz): 2.50622, 1.35908, 1.14278
Dipole moment mu (Debye): 1.9054
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1194.3696
Zero-point vibrational energy (Hartree): 0.179785
Internal energy at 0 K (Hartree): -424.269132
Internal energy at 298.15 K (Hartree): -424.259417
Enthalpy at 298.15 K (Hartree): -424.258473
Free energy at 298.15 K (Hartree): -424.30349
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -2013.8608686461
Atomization energy at 298.15 K (kcal/mol): -2026.428618898
Atomization enthalpy at 298.15 K (kcal/mol): -2038.283518926
Atomization free energy at 298.15 K (kcal/mol): -1872.5389392471