Molecule SMILES: CC1(C)OC1(C)C=O
Rotational constants A, B, C (GHz): 2.79999, 1.96427, 1.37592
Dipole moment mu (Debye): 3.4841
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 955.8103
Zero-point vibrational energy (Hartree): 0.149176
Internal energy at 0 K (Hartree): -384.942718
Internal energy at 298.15 K (Hartree): -384.933257
Enthalpy at 298.15 K (Hartree): -384.932313
Free energy at 298.15 K (Hartree): -384.976575
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1713.2238167821
Atomization energy at 298.15 K (kcal/mol): -1723.284668579
Atomization enthalpy at 298.15 K (kcal/mol): -1733.361208101
Atomization free energy at 298.15 K (kcal/mol): -1594.085585551