Molecule SMILES: CC1OC(C)C(C=O)=C1
Rotational constants A, B, C (GHz): 3.00047, 1.1915, 0.94401
Dipole moment mu (Debye): 3.0524
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1274.5446
Zero-point vibrational energy (Hartree): 0.157525
Internal energy at 0 K (Hartree): -423.055537
Internal energy at 298.15 K (Hartree): -423.046355
Enthalpy at 298.15 K (Hartree): -423.045411
Free energy at 298.15 K (Hartree): -423.08975
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1880.1707037051
Atomization energy at 298.15 K (kcal/mol): -1891.2958107661
Atomization enthalpy at 298.15 K (kcal/mol): -1901.964718784
Atomization free energy at 298.15 K (kcal/mol): -1752.1287472731