Molecule SMILES: OC12C(OC1=N)C2C#C
Rotational constants A, B, C (GHz): 2.36265, 1.55205, 1.28805
Dipole moment mu (Debye): 1.6616
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1016.3764
Zero-point vibrational energy (Hartree): 0.09844
Internal energy at 0 K (Hartree): -436.604731
Internal energy at 298.15 K (Hartree): -436.596536
Enthalpy at 298.15 K (Hartree): -436.595591
Free energy at 298.15 K (Hartree): -436.637414
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1449.3669499351
Atomization energy at 298.15 K (kcal/mol): -1456.66801715
Atomization enthalpy at 298.15 K (kcal/mol): -1464.371317634
Atomization free energy at 298.15 K (kcal/mol): -1353.484202244