Molecule SMILES: C#CC1C2NC1C1OC21
Rotational constants A, B, C (GHz): 4.13144, 1.32078, 1.24063
Dipole moment mu (Debye): 1.9216
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1017.7189
Zero-point vibrational energy (Hartree): 0.125316
Internal energy at 0 K (Hartree): -400.637975
Internal energy at 298.15 K (Hartree): -400.63115
Enthalpy at 298.15 K (Hartree): -400.630206
Free energy at 298.15 K (Hartree): -400.669006
Heat capacity at 298.15 K (cal/mol K): 27.993
Atomization energy at 0 K (kcal/mol): -1606.56109198
Atomization energy at 298.15 K (kcal/mol): -1616.4995795221
Atomization enthalpy at 298.15 K (kcal/mol): -1625.389499525
Atomization free energy at 298.15 K (kcal/mol): -1496.5267613211