Molecule SMILES: CC(C)O
Rotational constants A, B, C (GHz): 8.67553, 8.00568, 4.75542
Dipole moment mu (Debye): 1.4259
Isotropic polarizability alpha (Bohr^3): 38.58
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 318.3721
Zero-point vibrational energy (Hartree): 0.107673
Internal energy at 0 K (Hartree): -194.267232
Internal energy at 298.15 K (Hartree): -194.261748
Enthalpy at 298.15 K (Hartree): -194.260804
Free energy at 298.15 K (Hartree): -194.294663
Heat capacity at 298.15 K (cal/mol K): 19.052
Atomization energy at 0 K (kcal/mol): -1041.760948877
Atomization energy at 298.15 K (kcal/mol): -1048.984204976
Atomization enthalpy at 298.15 K (kcal/mol): -1055.505278504
Atomization free energy at 298.15 K (kcal/mol): -968.725803876