Molecule SMILES: C#CC12NC1C1OC21
Rotational constants A, B, C (GHz): 5.24214, 1.69245, 1.51361
Dipole moment mu (Debye): 2.9515
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 815.9795
Zero-point vibrational energy (Hartree): 0.093902
Internal energy at 0 K (Hartree): -361.317712
Internal energy at 298.15 K (Hartree): -361.311228
Enthalpy at 298.15 K (Hartree): -361.310284
Free energy at 298.15 K (Hartree): -361.348082
Heat capacity at 298.15 K (cal/mol K): 25.595
Atomization energy at 0 K (kcal/mol): -1309.783847975
Atomization energy at 298.15 K (kcal/mol): -1317.2700303451
Atomization enthalpy at 298.15 K (kcal/mol): -1324.381589842
Atomization free energy at 298.15 K (kcal/mol): -1221.832814044