Molecule SMILES: COC=NCCC#N
Rotational constants A, B, C (GHz): 11.57745, 0.62942, 0.62215
Dipole moment mu (Debye): 5.4204
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1727.1422
Zero-point vibrational energy (Hartree): 0.128863
Internal energy at 0 K (Hartree): -379.929291
Internal energy at 298.15 K (Hartree): -379.920038
Enthalpy at 298.15 K (Hartree): -379.919094
Free energy at 298.15 K (Hartree): -379.96478
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1544.265763514
Atomization energy at 298.15 K (kcal/mol): -1552.679404186
Atomization enthalpy at 298.15 K (kcal/mol): -1561.569951698
Atomization free energy at 298.15 K (kcal/mol): -1439.1623985771