Molecule SMILES: CC1COC2=CON=C12
Rotational constants A, B, C (GHz): 3.01192, 1.63774, 1.11314
Dipole moment mu (Debye): 2.9594
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1050.2855
Zero-point vibrational energy (Hartree): 0.125866
Internal energy at 0 K (Hartree): -437.868268
Internal energy at 298.15 K (Hartree): -437.860991
Enthalpy at 298.15 K (Hartree): -437.860047
Free energy at 298.15 K (Hartree): -437.900251
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1614.3961693541
Atomization energy at 298.15 K (kcal/mol): -1624.050395319
Atomization enthalpy at 298.15 K (kcal/mol): -1632.940315322
Atomization free energy at 298.15 K (kcal/mol): -1504.7032035911