Molecule SMILES: C#CC12OC3=NCC1C23
Rotational constants A, B, C (GHz): 4.36013, 1.40566, 1.2258
Dipole moment mu (Debye): 3.7223
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 982.4481
Zero-point vibrational energy (Hartree): 0.098461
Internal energy at 0 K (Hartree): -399.36873
Internal energy at 298.15 K (Hartree): -399.361567
Enthalpy at 298.15 K (Hartree): -399.360623
Free energy at 298.15 K (Hartree): -399.40002
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1437.9500511891
Atomization energy at 298.15 K (kcal/mol): -1445.899335201
Atomization enthalpy at 298.15 K (kcal/mol): -1453.603263194
Atomization free energy at 298.15 K (kcal/mol): -1341.449207133