Molecule SMILES: CC(C)(C)C1(CO1)C=O
Rotational constants A, B, C (GHz): 1.93009, 1.68747, 1.21723
Dipole moment mu (Debye): 2.1402
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1144.4387
Zero-point vibrational energy (Hartree): 0.1787
Internal energy at 0 K (Hartree): -424.222403
Internal energy at 298.15 K (Hartree): -424.212348
Enthalpy at 298.15 K (Hartree): -424.211404
Free energy at 298.15 K (Hartree): -424.256667
Heat capacity at 298.15 K (cal/mol K): 37.88
Atomization energy at 0 K (kcal/mol): -1984.5380005851
Atomization energy at 298.15 K (kcal/mol): -1996.8923977771
Atomization enthalpy at 298.15 K (kcal/mol): -2008.7472978051
Atomization free energy at 298.15 K (kcal/mol): -1843.1570853401