Molecule SMILES: CCn1cnc(n1)C#C
Rotational constants A, B, C (GHz): 4.28683, 1.00059, 0.85474
Dipole moment mu (Debye): 3.5219
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1341.1122
Zero-point vibrational energy (Hartree): 0.124799
Internal energy at 0 K (Hartree): -396.926961
Internal energy at 298.15 K (Hartree): -396.918549
Enthalpy at 298.15 K (Hartree): -396.917605
Free energy at 298.15 K (Hartree): -396.960608
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1627.027298015
Atomization energy at 298.15 K (kcal/mol): -1635.969301265
Atomization enthalpy at 298.15 K (kcal/mol): -1644.859221268
Atomization free energy at 298.15 K (kcal/mol): -1518.274340734