Molecule SMILES: C#CC1C2CC(C#N)N12
Rotational constants A, B, C (GHz): 2.19336, 1.92353, 1.26963
Dipole moment mu (Debye): 4.0695
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 988.1921
Zero-point vibrational energy (Hartree): 0.112245
Internal energy at 0 K (Hartree): -379.592708
Internal energy at 298.15 K (Hartree): -379.584841
Enthalpy at 298.15 K (Hartree): -379.583897
Free energy at 298.15 K (Hartree): -379.625087
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1566.2273234961
Atomization energy at 298.15 K (kcal/mol): -1574.6233939161
Atomization enthalpy at 298.15 K (kcal/mol): -1582.920317914
Atomization free energy at 298.15 K (kcal/mol): -1463.6722726081