Molecule SMILES: C#Cc1cn2c(n1)CC2
Rotational constants A, B, C (GHz): 6.62003, 1.05107, 0.91765
Dipole moment mu (Debye): 4.4954
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1220.0007
Zero-point vibrational energy (Hartree): 0.113783
Internal energy at 0 K (Hartree): -379.642877
Internal energy at 298.15 K (Hartree): -379.63537
Enthalpy at 298.15 K (Hartree): -379.634426
Free energy at 298.15 K (Hartree): -379.675164
Heat capacity at 298.15 K (cal/mol K): 28.198
Atomization energy at 0 K (kcal/mol): -1597.708822517
Atomization energy at 298.15 K (kcal/mol): -1606.3307961771
Atomization enthalpy at 298.15 K (kcal/mol): -1614.627720175
Atomization free energy at 298.15 K (kcal/mol): -1495.096040801