Molecule SMILES: O=C1C(CC2CN12)C#C
Rotational constants A, B, C (GHz): 2.80526, 1.52476, 1.18324
Dipole moment mu (Debye): 3.7983
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1050.5757
Zero-point vibrational energy (Hartree): 0.124362
Internal energy at 0 K (Hartree): -400.71578
Internal energy at 298.15 K (Hartree): -400.70795
Enthalpy at 298.15 K (Hartree): -400.707006
Free energy at 298.15 K (Hartree): -400.748568
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1655.3844297251
Atomization energy at 298.15 K (kcal/mol): -1664.692270722
Atomization enthalpy at 298.15 K (kcal/mol): -1673.582190725
Atomization free energy at 298.15 K (kcal/mol): -1546.4526323791