Molecule SMILES: CCCCN=COCC
Rotational constants A, B, C (GHz): 4.39579, 0.48415, 0.4433
Dipole moment mu (Debye): 2.7722
Isotropic polarizability alpha (Bohr^3): 91.81
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 2558.2856
Zero-point vibrational energy (Hartree): 0.214742
Internal energy at 0 K (Hartree): -405.553703
Internal energy at 298.15 K (Hartree): -405.542041
Enthalpy at 298.15 K (Hartree): -405.541096
Free energy at 298.15 K (Hartree): -405.59277
Heat capacity at 298.15 K (cal/mol K): 39.984
Atomization energy at 0 K (kcal/mol): -2179.818173876
Atomization energy at 298.15 K (kcal/mol): -2193.829822337
Atomization enthalpy at 298.15 K (kcal/mol): -2207.463082871
Atomization free energy at 298.15 K (kcal/mol): -2021.342658453