Molecule SMILES: COC(=N)CC#CCO
Rotational constants A, B, C (GHz): 5.71107, 0.55133, 0.52232
Dipole moment mu (Debye): 2.0348
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 2083.0023
Zero-point vibrational energy (Hartree): 0.145067
Internal energy at 0 K (Hartree): -439.051583
Internal energy at 298.15 K (Hartree): -439.040906
Enthalpy at 298.15 K (Hartree): -439.039962
Free energy at 298.15 K (Hartree): -439.089512
Heat capacity at 298.15 K (cal/mol K): 35.851
Atomization energy at 0 K (kcal/mol): -1729.085361775
Atomization energy at 298.15 K (kcal/mol): -1738.383162628
Atomization enthalpy at 298.15 K (kcal/mol): -1748.459074641
Atomization free energy at 298.15 K (kcal/mol): -1609.7526027541