Molecule SMILES: CC1CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 3.15344, 1.66926, 1.4223
Dipole moment mu (Debye): 2.218
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 968.0753
Zero-point vibrational energy (Hartree): 0.150917
Internal energy at 0 K (Hartree): -384.955348
Internal energy at 298.15 K (Hartree): -384.946279
Enthalpy at 298.15 K (Hartree): -384.945335
Free energy at 298.15 K (Hartree): -384.988696
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1721.1492554521
Atomization energy at 298.15 K (kcal/mol): -1731.4560907771
Atomization enthalpy at 298.15 K (kcal/mol): -1741.532630299
Atomization free energy at 298.15 K (kcal/mol): -1601.6916221401