Molecule SMILES: C#CC1OCC2NC12
Rotational constants A, B, C (GHz): 4.36705, 1.76013, 1.4441
Dipole moment mu (Debye): 3.1157
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 863.6329
Zero-point vibrational energy (Hartree): 0.119336
Internal energy at 0 K (Hartree): -362.592978
Internal energy at 298.15 K (Hartree): -362.586089
Enthalpy at 298.15 K (Hartree): -362.585144
Free energy at 298.15 K (Hartree): -362.624055
Heat capacity at 298.15 K (cal/mol K): 26.392
Atomization energy at 0 K (kcal/mol): -1482.1731204551
Atomization energy at 298.15 K (kcal/mol): -1491.182267168
Atomization enthalpy at 298.15 K (kcal/mol): -1499.479191166
Atomization free energy at 298.15 K (kcal/mol): -1381.294773615