Molecule SMILES: CC(C)(C)O
Rotational constants A, B, C (GHz): 4.69474, 4.66938, 4.47909
Dipole moment mu (Debye): 1.384
Isotropic polarizability alpha (Bohr^3): 49.04
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 449.0573
Zero-point vibrational energy (Hartree): 0.134977
Internal energy at 0 K (Hartree): -233.560626
Internal energy at 298.15 K (Hartree): -233.553779
Enthalpy at 298.15 K (Hartree): -233.552834
Free energy at 298.15 K (Hartree): -233.589759
Heat capacity at 298.15 K (cal/mol K): 25.128
Atomization energy at 0 K (kcal/mol): -1321.677653561
Atomization energy at 298.15 K (kcal/mol): -1330.711900634
Atomization enthalpy at 298.15 K (kcal/mol): -1339.010707159
Atomization free energy at 298.15 K (kcal/mol): -1227.212448701