Molecule SMILES: ON=C1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 4.53617, 0.96624, 0.87729
Dipole moment mu (Debye): 1.6077
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1284.645
Zero-point vibrational energy (Hartree): 0.110811
Internal energy at 0 K (Hartree): -416.678502
Internal energy at 298.15 K (Hartree): -416.670251
Enthalpy at 298.15 K (Hartree): -416.669307
Free energy at 298.15 K (Hartree): -416.711318
Heat capacity at 298.15 K (cal/mol K): 31.509
Atomization energy at 0 K (kcal/mol): -1483.387977879
Atomization energy at 298.15 K (kcal/mol): -1491.542457334
Atomization enthalpy at 298.15 K (kcal/mol): -1499.839381332
Atomization free energy at 298.15 K (kcal/mol): -1380.851124752