Molecule SMILES: C#CCCN=COC=O
Rotational constants A, B, C (GHz): 11.39287, 0.51006, 0.49237
Dipole moment mu (Debye): 3.4861
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 2075.4063
Zero-point vibrational energy (Hartree): 0.120864
Internal energy at 0 K (Hartree): -437.866423
Internal energy at 298.15 K (Hartree): -437.856606
Enthalpy at 298.15 K (Hartree): -437.855662
Free energy at 298.15 K (Hartree): -437.902386
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1613.238415249
Atomization energy at 298.15 K (kcal/mol): -1621.298768354
Atomization enthalpy at 298.15 K (kcal/mol): -1630.188688357
Atomization free energy at 298.15 K (kcal/mol): -1506.042935306