Molecule SMILES: OC1(CCOC1=N)C#C
Rotational constants A, B, C (GHz): 2.08956, 1.6739, 1.43078
Dipole moment mu (Debye): 2.5364
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1007.2955
Zero-point vibrational energy (Hartree): 0.123682
Internal energy at 0 K (Hartree): -437.864433
Internal energy at 298.15 K (Hartree): -437.85608
Enthalpy at 298.15 K (Hartree): -437.855136
Free energy at 298.15 K (Hartree): -437.897186
Heat capacity at 298.15 K (cal/mol K): 31.845
Atomization energy at 0 K (kcal/mol): -1611.9896723391
Atomization energy at 298.15 K (kcal/mol): -1620.96869862
Atomization enthalpy at 298.15 K (kcal/mol): -1629.858618623
Atomization free energy at 298.15 K (kcal/mol): -1502.779888506