Molecule SMILES: OC1C2C3NC3(C#C)C12
Rotational constants A, B, C (GHz): 2.48948, 1.80286, 1.24886
Dipole moment mu (Debye): 1.4409
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 995.861
Zero-point vibrational energy (Hartree): 0.123534
Internal energy at 0 K (Hartree): -400.642158
Internal energy at 298.15 K (Hartree): -400.634192
Enthalpy at 298.15 K (Hartree): -400.633247
Free energy at 298.15 K (Hartree): -400.67455
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1609.185962127
Atomization energy at 298.15 K (kcal/mol): -1618.4084619
Atomization enthalpy at 298.15 K (kcal/mol): -1627.297754394
Atomization free energy at 298.15 K (kcal/mol): -1500.005671217