Molecule SMILES: OC12CC1(NC2=N)C#C
Rotational constants A, B, C (GHz): 2.75809, 1.38672, 1.18048
Dipole moment mu (Debye): 2.0766
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1071.1471
Zero-point vibrational energy (Hartree): 0.110832
Internal energy at 0 K (Hartree): -416.728342
Internal energy at 298.15 K (Hartree): -416.719957
Enthalpy at 298.15 K (Hartree): -416.719013
Free energy at 298.15 K (Hartree): -416.761112
Heat capacity at 298.15 K (cal/mol K): 32.204
Atomization energy at 0 K (kcal/mol): -1514.663026439
Atomization energy at 298.15 K (kcal/mol): -1522.733419688
Atomization enthalpy at 298.15 K (kcal/mol): -1531.030343686
Atomization free energy at 298.15 K (kcal/mol): -1412.0973078981