Molecule SMILES: C#CC1C2OC1C1NC21
Rotational constants A, B, C (GHz): 4.24477, 1.31928, 1.24122
Dipole moment mu (Debye): 2.2705
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1020.098
Zero-point vibrational energy (Hartree): 0.125049
Internal energy at 0 K (Hartree): -400.635163
Internal energy at 298.15 K (Hartree): -400.628289
Enthalpy at 298.15 K (Hartree): -400.627344
Free energy at 298.15 K (Hartree): -400.666234
Heat capacity at 298.15 K (cal/mol K): 28.221
Atomization energy at 0 K (kcal/mol): -1604.796536672
Atomization energy at 298.15 K (kcal/mol): -1614.704276273
Atomization enthalpy at 298.15 K (kcal/mol): -1623.593568767
Atomization free energy at 298.15 K (kcal/mol): -1494.787306373