Molecule SMILES: C#CC12CC3C1N3C2
Rotational constants A, B, C (GHz): 5.0355, 1.76238, 1.61059
Dipole moment mu (Debye): 1.3148
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 814.2327
Zero-point vibrational energy (Hartree): 0.119342
Internal energy at 0 K (Hartree): -325.422089
Internal energy at 298.15 K (Hartree): -325.415717
Enthalpy at 298.15 K (Hartree): -325.414773
Free energy at 298.15 K (Hartree): -325.452285
Heat capacity at 298.15 K (cal/mol K): 25.677
Atomization energy at 0 K (kcal/mol): -1511.6145877171
Atomization energy at 298.15 K (kcal/mol): -1520.948784092
Atomization enthalpy at 298.15 K (kcal/mol): -1529.246335599
Atomization free energy at 298.15 K (kcal/mol): -1410.4394291201