Molecule SMILES: Cn1cc(nn1)CC#C
Rotational constants A, B, C (GHz): 3.98706, 1.01218, 0.81543
Dipole moment mu (Debye): 3.8898
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1357.1682
Zero-point vibrational energy (Hartree): 0.123753
Internal energy at 0 K (Hartree): -396.898333
Internal energy at 298.15 K (Hartree): -396.889579
Enthalpy at 298.15 K (Hartree): -396.888635
Free energy at 298.15 K (Hartree): -396.933015
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1609.062970363
Atomization energy at 298.15 K (kcal/mol): -1617.7903655351
Atomization enthalpy at 298.15 K (kcal/mol): -1626.680285538
Atomization free energy at 298.15 K (kcal/mol): -1500.959484897