Molecule SMILES: C#CCc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.02522, 1.29691, 1.07417
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1045.6809
Zero-point vibrational energy (Hartree): 0.119472
Internal energy at 0 K (Hartree): -325.527559
Internal energy at 298.15 K (Hartree): -325.520091
Enthalpy at 298.15 K (Hartree): -325.519147
Free energy at 298.15 K (Hartree): -325.559861
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1577.797961947
Atomization energy at 298.15 K (kcal/mol): -1586.444408458
Atomization enthalpy at 298.15 K (kcal/mol): -1594.741959965
Atomization free energy at 298.15 K (kcal/mol): -1477.9443373041