Molecule SMILES: CC1=C(C)C(OC1)C=O
Rotational constants A, B, C (GHz): 2.39869, 1.37744, 1.05795
Dipole moment mu (Debye): 3.6658
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1209.8314
Zero-point vibrational energy (Hartree): 0.156644
Internal energy at 0 K (Hartree): -423.046923
Internal energy at 298.15 K (Hartree): -423.037325
Enthalpy at 298.15 K (Hartree): -423.036381
Free energy at 298.15 K (Hartree): -423.081797
Heat capacity at 298.15 K (cal/mol K): 33.938
Atomization energy at 0 K (kcal/mol): -1874.7653411791
Atomization energy at 298.15 K (kcal/mol): -1885.6294044961
Atomization enthalpy at 298.15 K (kcal/mol): -1896.298312514
Atomization free energy at 298.15 K (kcal/mol): -1747.1381681961