Molecule SMILES: O=C1C(C#C)C2CN12
Rotational constants A, B, C (GHz): 3.38169, 1.98752, 1.48101
Dipole moment mu (Debye): 3.5336
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 830.1043
Zero-point vibrational energy (Hartree): 0.094523
Internal energy at 0 K (Hartree): -361.400755
Internal energy at 298.15 K (Hartree): -361.39384
Enthalpy at 298.15 K (Hartree): -361.392896
Free energy at 298.15 K (Hartree): -361.431969
Heat capacity at 298.15 K (cal/mol K): 25.785
Atomization energy at 0 K (kcal/mol): -1361.8940778621
Atomization energy at 298.15 K (kcal/mol): -1369.1098038531
Atomization enthalpy at 298.15 K (kcal/mol): -1376.22136335
Atomization free energy at 298.15 K (kcal/mol): -1274.4726615271