Molecule SMILES: CC(OC=N)C#CC#N
Rotational constants A, B, C (GHz): 2.52683, 0.80215, 0.62752
Dipole moment mu (Debye): 4.3086
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1680.8648
Zero-point vibrational energy (Hartree): 0.110648
Internal energy at 0 K (Hartree): -416.787232
Internal energy at 298.15 K (Hartree): -416.777642
Enthalpy at 298.15 K (Hartree): -416.776698
Free energy at 298.15 K (Hartree): -416.823148
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1551.6170314491
Atomization energy at 298.15 K (kcal/mol): -1558.931276353
Atomization enthalpy at 298.15 K (kcal/mol): -1567.228200351
Atomization free energy at 298.15 K (kcal/mol): -1451.025456222