Molecule SMILES: C#CC12NC1C1COC21
Rotational constants A, B, C (GHz): 4.03326, 1.31249, 1.18466
Dipole moment mu (Debye): 2.8354
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1049.946
Zero-point vibrational energy (Hartree): 0.124259
Internal energy at 0 K (Hartree): -400.62946
Internal energy at 298.15 K (Hartree): -400.622193
Enthalpy at 298.15 K (Hartree): -400.621249
Free energy at 298.15 K (Hartree): -400.660993
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1601.217852845
Atomization energy at 298.15 K (kcal/mol): -1610.878981409
Atomization enthalpy at 298.15 K (kcal/mol): -1619.768901412
Atomization free energy at 298.15 K (kcal/mol): -1491.4985317041