Molecule SMILES: OC1(CC2NC12)C#C
Rotational constants A, B, C (GHz): 3.96673, 1.73475, 1.54345
Dipole moment mu (Debye): 2.2315
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 853.0498
Zero-point vibrational energy (Hartree): 0.117401
Internal energy at 0 K (Hartree): -362.568125
Internal energy at 298.15 K (Hartree): -362.560604
Enthalpy at 298.15 K (Hartree): -362.55966
Free energy at 298.15 K (Hartree): -362.599509
Heat capacity at 298.15 K (cal/mol K): 28.99
Atomization energy at 0 K (kcal/mol): -1466.577639278
Atomization energy at 298.15 K (kcal/mol): -1475.190200303
Atomization enthalpy at 298.15 K (kcal/mol): -1483.48775181
Atomization free energy at 298.15 K (kcal/mol): -1365.8919377011