Molecule SMILES: CCC#Cc1ccco1
Rotational constants A, B, C (GHz): 6.56331, 0.66928, 0.61195
Dipole moment mu (Debye): 0.7373
Isotropic polarizability alpha (Bohr^3): 92.45
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1808.626
Zero-point vibrational energy (Hartree): 0.1361
Internal energy at 0 K (Hartree): -384.702487
Internal energy at 298.15 K (Hartree): -384.693779
Enthalpy at 298.15 K (Hartree): -384.692835
Free energy at 298.15 K (Hartree): -384.737599
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1795.6471239321
Atomization energy at 298.15 K (kcal/mol): -1805.2931922801
Atomization enthalpy at 298.15 K (kcal/mol): -1814.776108288
Atomization free energy at 298.15 K (kcal/mol): -1681.7962835351