Molecule SMILES: CC1=NC2(CC2O1)C#C
Rotational constants A, B, C (GHz): 3.71283, 1.25116, 1.06179
Dipole moment mu (Debye): 1.5567
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1143.4275
Zero-point vibrational energy (Hartree): 0.122943
Internal energy at 0 K (Hartree): -400.719948
Internal energy at 298.15 K (Hartree): -400.71184
Enthalpy at 298.15 K (Hartree): -400.710896
Free energy at 298.15 K (Hartree): -400.752421
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1657.999887237
Atomization energy at 298.15 K (kcal/mol): -1667.1332807321
Atomization enthalpy at 298.15 K (kcal/mol): -1676.023200735
Atomization free energy at 298.15 K (kcal/mol): -1548.8704245561