Molecule SMILES: C#CC1CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.18137, 1.92764, 1.26809
Dipole moment mu (Debye): 3.1912
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 990.7023
Zero-point vibrational energy (Hartree): 0.112192
Internal energy at 0 K (Hartree): -379.591779
Internal energy at 298.15 K (Hartree): -379.583893
Enthalpy at 298.15 K (Hartree): -379.582949
Free energy at 298.15 K (Hartree): -379.62421
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1565.644367635
Atomization energy at 298.15 K (kcal/mol): -1574.0285153841
Atomization enthalpy at 298.15 K (kcal/mol): -1582.325439382
Atomization free energy at 298.15 K (kcal/mol): -1463.1219472151