Molecule SMILES: CCCN=COCCC
Rotational constants A, B, C (GHz): 5.64632, 0.4596, 0.43182
Dipole moment mu (Debye): 2.8017
Isotropic polarizability alpha (Bohr^3): 92.09
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 2639.2727
Zero-point vibrational energy (Hartree): 0.214721
Internal energy at 0 K (Hartree): -405.553755
Internal energy at 298.15 K (Hartree): -405.542051
Enthalpy at 298.15 K (Hartree): -405.541107
Free energy at 298.15 K (Hartree): -405.592857
Heat capacity at 298.15 K (cal/mol K): 40.021
Atomization energy at 0 K (kcal/mol): -2179.8508043441
Atomization energy at 298.15 K (kcal/mol): -2193.836097427
Atomization enthalpy at 298.15 K (kcal/mol): -2207.46998547
Atomization free energy at 298.15 K (kcal/mol): -2021.397251736