Molecule SMILES: CN=C1C=COC(C)=C1
Rotational constants A, B, C (GHz): 3.80949, 1.10702, 0.86704
Dipole moment mu (Debye): 2.6206
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1338.4561
Zero-point vibrational energy (Hartree): 0.147546
Internal energy at 0 K (Hartree): -401.981387
Internal energy at 298.15 K (Hartree): -401.97266
Enthalpy at 298.15 K (Hartree): -401.971716
Free energy at 298.15 K (Hartree): -402.014956
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -1821.712592774
Atomization energy at 298.15 K (kcal/mol): -1832.2346636861
Atomization enthalpy at 298.15 K (kcal/mol): -1842.310575699
Atomization free energy at 298.15 K (kcal/mol): -1699.899918185