Molecule SMILES: CC#CC(OC=N)C#N
Rotational constants A, B, C (GHz): 2.41427, 0.88747, 0.67192
Dipole moment mu (Debye): 4.0725
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1631.2219
Zero-point vibrational energy (Hartree): 0.109402
Internal energy at 0 K (Hartree): -416.774334
Internal energy at 298.15 K (Hartree): -416.764126
Enthalpy at 298.15 K (Hartree): -416.763182
Free energy at 298.15 K (Hartree): -416.812449
Heat capacity at 298.15 K (cal/mol K): 33.104
Atomization energy at 0 K (kcal/mol): -1543.5234203671
Atomization energy at 298.15 K (kcal/mol): -1550.449864709
Atomization enthalpy at 298.15 K (kcal/mol): -1558.746788707
Atomization free energy at 298.15 K (kcal/mol): -1444.311737431