Molecule SMILES: CC(C)CN=C(C)OC
Rotational constants A, B, C (GHz): 2.81705, 0.79445, 0.68478
Dipole moment mu (Debye): 0.7388
Isotropic polarizability alpha (Bohr^3): 89.6
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1778.235
Zero-point vibrational energy (Hartree): 0.213897
Internal energy at 0 K (Hartree): -405.567484
Internal energy at 298.15 K (Hartree): -405.555735
Enthalpy at 298.15 K (Hartree): -405.554791
Free energy at 298.15 K (Hartree): -405.606431
Heat capacity at 298.15 K (cal/mol K): 41.166
Atomization energy at 0 K (kcal/mol): -2188.465875405
Atomization energy at 298.15 K (kcal/mol): -2202.4229305831
Atomization enthalpy at 298.15 K (kcal/mol): -2216.056818626
Atomization free energy at 298.15 K (kcal/mol): -2029.915058902