Molecule SMILES: CC1=NC2C(O1)C2C#C
Rotational constants A, B, C (GHz): 2.55559, 1.67702, 1.31709
Dipole moment mu (Debye): 1.1937
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1009.4196
Zero-point vibrational energy (Hartree): 0.123471
Internal energy at 0 K (Hartree): -400.718707
Internal energy at 298.15 K (Hartree): -400.710689
Enthalpy at 298.15 K (Hartree): -400.709744
Free energy at 298.15 K (Hartree): -400.751285
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1657.221148568
Atomization energy at 298.15 K (kcal/mol): -1666.411017873
Atomization enthalpy at 298.15 K (kcal/mol): -1675.300310367
Atomization free energy at 298.15 K (kcal/mol): -1548.157574332