Molecule SMILES: C#CC1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.35484, 1.44791, 1.13269
Dipole moment mu (Debye): 1.9703
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1053.9845
Zero-point vibrational energy (Hartree): 0.124804
Internal energy at 0 K (Hartree): -400.703005
Internal energy at 298.15 K (Hartree): -400.695402
Enthalpy at 298.15 K (Hartree): -400.694458
Free energy at 298.15 K (Hartree): -400.735349
Heat capacity at 298.15 K (cal/mol K): 29.253
Atomization energy at 0 K (kcal/mol): -1647.3680022501
Atomization energy at 298.15 K (kcal/mol): -1656.81828779
Atomization enthalpy at 298.15 K (kcal/mol): -1665.708207793
Atomization free energy at 298.15 K (kcal/mol): -1538.157590908