Molecule SMILES: C#CCCc1ccco1
Rotational constants A, B, C (GHz): 6.63232, 0.73846, 0.69301
Dipole moment mu (Debye): 0.8291
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1582.0518
Zero-point vibrational energy (Hartree): 0.135572
Internal energy at 0 K (Hartree): -384.689154
Internal energy at 298.15 K (Hartree): -384.680635
Enthalpy at 298.15 K (Hartree): -384.67969
Free energy at 298.15 K (Hartree): -384.723351
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -1787.280546435
Atomization energy at 298.15 K (kcal/mol): -1797.0452139841
Atomization enthalpy at 298.15 K (kcal/mol): -1806.527502483
Atomization free energy at 298.15 K (kcal/mol): -1672.8555353031