Molecule SMILES: C#CC1COCOC=N1
Rotational constants A, B, C (GHz): 3.53598, 1.22091, 0.9509
Dipole moment mu (Debye): 1.5933
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1182.4859
Zero-point vibrational energy (Hartree): 0.124628
Internal energy at 0 K (Hartree): -437.840538
Internal energy at 298.15 K (Hartree): -437.832546
Enthalpy at 298.15 K (Hartree): -437.831602
Free energy at 298.15 K (Hartree): -437.873464
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1596.9953447841
Atomization energy at 298.15 K (kcal/mol): -1606.200901814
Atomization enthalpy at 298.15 K (kcal/mol): -1615.090821817
Atomization free energy at 298.15 K (kcal/mol): -1487.894120008