Molecule SMILES: Cn1cnc(n1)CC#C
Rotational constants A, B, C (GHz): 4.66463, 0.92251, 0.87293
Dipole moment mu (Debye): 3.3895
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1354.7976
Zero-point vibrational energy (Hartree): 0.124542
Internal energy at 0 K (Hartree): -396.923262
Internal energy at 298.15 K (Hartree): -396.914578
Enthalpy at 298.15 K (Hartree): -396.913633
Free energy at 298.15 K (Hartree): -396.957861
Heat capacity at 298.15 K (cal/mol K): 30.688
Atomization energy at 0 K (kcal/mol): -1624.706142224
Atomization energy at 298.15 K (kcal/mol): -1633.477463026
Atomization enthalpy at 298.15 K (kcal/mol): -1642.36675552
Atomization free energy at 298.15 K (kcal/mol): -1516.550573511