Molecule SMILES: C#CC1CC=CC2NC12
Rotational constants A, B, C (GHz): 3.27265, 1.36832, 1.07257
Dipole moment mu (Debye): 1.5087
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1127.1528
Zero-point vibrational energy (Hartree): 0.149032
Internal energy at 0 K (Hartree): -364.763951
Internal energy at 298.15 K (Hartree): -364.756149
Enthalpy at 298.15 K (Hartree): -364.755204
Free energy at 298.15 K (Hartree): -364.796076
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1821.9453986131
Atomization energy at 298.15 K (kcal/mol): -1833.0485428591
Atomization enthalpy at 298.15 K (kcal/mol): -1843.123827363
Atomization free energy at 298.15 K (kcal/mol): -1699.4826247001