Molecule SMILES: CC1(C=CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.82428, 1.42492, 1.33125
Dipole moment mu (Debye): 1.2494
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1054.8052
Zero-point vibrational energy (Hartree): 0.147353
Internal energy at 0 K (Hartree): -364.756473
Internal energy at 298.15 K (Hartree): -364.748271
Enthalpy at 298.15 K (Hartree): -364.747327
Free energy at 298.15 K (Hartree): -364.788724
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1817.2528863111
Atomization energy at 298.15 K (kcal/mol): -1828.1050269571
Atomization enthalpy at 298.15 K (kcal/mol): -1838.18093897
Atomization free energy at 298.15 K (kcal/mol): -1694.8691785321