Molecule SMILES: CCCN=COCC#N
Rotational constants A, B, C (GHz): 3.56412, 0.59286, 0.5294
Dipole moment mu (Debye): 3.0478
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 2080.3086
Zero-point vibrational energy (Hartree): 0.156985
Internal energy at 0 K (Hartree): -419.211134
Internal energy at 298.15 K (Hartree): -419.20073
Enthalpy at 298.15 K (Hartree): -419.199785
Free energy at 298.15 K (Hartree): -419.248733
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1816.9341117391
Atomization energy at 298.15 K (kcal/mol): -1827.2917752931
Atomization enthalpy at 298.15 K (kcal/mol): -1837.960055802
Atomization free energy at 298.15 K (kcal/mol): -1690.656710615