Molecule SMILES: CCCNC(=O)CC#N
Rotational constants A, B, C (GHz): 2.84154, 0.79468, 0.65343
Dipole moment mu (Debye): 1.3797
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1721.2951
Zero-point vibrational energy (Hartree): 0.158154
Internal energy at 0 K (Hartree): -419.264751
Internal energy at 298.15 K (Hartree): -419.254368
Enthalpy at 298.15 K (Hartree): -419.253424
Free energy at 298.15 K (Hartree): -419.302581
Heat capacity at 298.15 K (cal/mol K): 35.553
Atomization energy at 0 K (kcal/mol): -1850.579261792
Atomization energy at 298.15 K (kcal/mol): -1860.950103035
Atomization enthalpy at 298.15 K (kcal/mol): -1871.619011053
Atomization free energy at 298.15 K (kcal/mol): -1724.446815247