Molecule SMILES: CC(OC=N)C#CCO
Rotational constants A, B, C (GHz): 2.14672, 0.80839, 0.61146
Dipole moment mu (Debye): 2.0592
Isotropic polarizability alpha (Bohr^3): 80.06
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1792.8029
Zero-point vibrational energy (Hartree): 0.144625
Internal energy at 0 K (Hartree): -439.042588
Internal energy at 298.15 K (Hartree): -439.031842
Enthalpy at 298.15 K (Hartree): -439.030898
Free energy at 298.15 K (Hartree): -439.081333
Heat capacity at 298.15 K (cal/mol K): 36.042
Atomization energy at 0 K (kcal/mol): -1723.4409183201
Atomization energy at 298.15 K (kcal/mol): -1732.695421052
Atomization enthalpy at 298.15 K (kcal/mol): -1742.771333065
Atomization free energy at 298.15 K (kcal/mol): -1604.620206643