Molecule SMILES: C#CC1OCCC2NC12
Rotational constants A, B, C (GHz): 3.106, 1.41054, 1.08264
Dipole moment mu (Debye): 2.8234
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1123.1275
Zero-point vibrational energy (Hartree): 0.148662
Internal energy at 0 K (Hartree): -401.883784
Internal energy at 298.15 K (Hartree): -401.8759
Enthalpy at 298.15 K (Hartree): -401.874956
Free energy at 298.15 K (Hartree): -401.916149
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1760.4658318471
Atomization energy at 298.15 K (kcal/mol): -1771.516892846
Atomization enthalpy at 298.15 K (kcal/mol): -1781.592804859
Atomization free energy at 298.15 K (kcal/mol): -1637.897636422