Molecule SMILES: CCCN=COC
Rotational constants A, B, C (GHz): 7.89908, 1.01069, 0.91643
Dipole moment mu (Debye): 2.8928
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1281.9666
Zero-point vibrational energy (Hartree): 0.158042
Internal energy at 0 K (Hartree): -326.971392
Internal energy at 298.15 K (Hartree): -326.962327
Enthalpy at 298.15 K (Hartree): -326.961383
Free energy at 298.15 K (Hartree): -327.005753
Heat capacity at 298.15 K (cal/mol K): 30.223
Atomization energy at 0 K (kcal/mol): -1622.794122301
Atomization energy at 298.15 K (kcal/mol): -1633.102840153
Atomization enthalpy at 298.15 K (kcal/mol): -1643.180007184
Atomization free energy at 298.15 K (kcal/mol): -1506.3617098781