Molecule SMILES: OC(C#C)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.27618, 1.14955, 1.05399
Dipole moment mu (Debye): 1.576
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1167.3643
Zero-point vibrational energy (Hartree): 0.111682
Internal energy at 0 K (Hartree): -420.606546
Internal energy at 298.15 K (Hartree): -420.598236
Enthalpy at 298.15 K (Hartree): -420.597292
Free energy at 298.15 K (Hartree): -420.640097
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1599.1100501141
Atomization energy at 298.15 K (kcal/mol): -1607.2281340471
Atomization enthalpy at 298.15 K (kcal/mol): -1615.525058045
Atomization free energy at 298.15 K (kcal/mol): -1497.3946062681