Molecule SMILES: C#CCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.77061, 1.14584, 1.09079
Dipole moment mu (Debye): 1.1104
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1135.0522
Zero-point vibrational energy (Hartree): 0.124516
Internal energy at 0 K (Hartree): -400.702723
Internal energy at 298.15 K (Hartree): -400.694991
Enthalpy at 298.15 K (Hartree): -400.694046
Free energy at 298.15 K (Hartree): -400.735821
Heat capacity at 298.15 K (cal/mol K): 29.174
Atomization energy at 0 K (kcal/mol): -1647.1910447121
Atomization energy at 298.15 K (kcal/mol): -1656.5603815911
Atomization enthalpy at 298.15 K (kcal/mol): -1665.449674085
Atomization free energy at 298.15 K (kcal/mol): -1538.453775156