Molecule SMILES: CC1OC1(C)C(C)=O
Rotational constants A, B, C (GHz): 3.25471, 1.58097, 1.30315
Dipole moment mu (Debye): 2.0614
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1014.9449
Zero-point vibrational energy (Hartree): 0.149796
Internal energy at 0 K (Hartree): -384.95345
Internal energy at 298.15 K (Hartree): -384.943994
Enthalpy at 298.15 K (Hartree): -384.943049
Free energy at 298.15 K (Hartree): -384.987677
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1719.95824337
Atomization energy at 298.15 K (kcal/mol): -1730.022232712
Atomization enthalpy at 298.15 K (kcal/mol): -1740.098144725
Atomization free energy at 298.15 K (kcal/mol): -1601.052190469