Molecule SMILES: CC1=CC2CN2C1C#C
Rotational constants A, B, C (GHz): 2.25925, 1.84032, 1.15612
Dipole moment mu (Debye): 1.6667
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1083.1939
Zero-point vibrational energy (Hartree): 0.146987
Internal energy at 0 K (Hartree): -364.758892
Internal energy at 298.15 K (Hartree): -364.750576
Enthalpy at 298.15 K (Hartree): -364.749632
Free energy at 298.15 K (Hartree): -364.791511
Heat capacity at 298.15 K (cal/mol K): 32.261
Atomization energy at 0 K (kcal/mol): -1818.770830582
Atomization energy at 298.15 K (kcal/mol): -1829.5514352021
Atomization enthalpy at 298.15 K (kcal/mol): -1839.627347215
Atomization free energy at 298.15 K (kcal/mol): -1696.6180461151