Molecule SMILES: Cn1ccc(n1)C#C
Rotational constants A, B, C (GHz): 6.35448, 1.36996, 1.1351
Dipole moment mu (Debye): 2.9346
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1006.8475
Zero-point vibrational energy (Hartree): 0.107555
Internal energy at 0 K (Hartree): -341.57542
Internal energy at 298.15 K (Hartree): -341.567912
Enthalpy at 298.15 K (Hartree): -341.566967
Free energy at 298.15 K (Hartree): -341.60798
Heat capacity at 298.15 K (cal/mol K): 26.977
Atomization energy at 0 K (kcal/mol): -1459.226998852
Atomization energy at 298.15 K (kcal/mol): -1466.95916475
Atomization enthalpy at 298.15 K (kcal/mol): -1474.663092743
Atomization free energy at 298.15 K (kcal/mol): -1365.912645498