Molecule SMILES: C#CCC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.59803, 1.08019, 1.07002
Dipole moment mu (Debye): 1.4412
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1211.0459
Zero-point vibrational energy (Hartree): 0.160046
Internal energy at 0 K (Hartree): -385.834619
Internal energy at 298.15 K (Hartree): -385.826693
Enthalpy at 298.15 K (Hartree): -385.825748
Free energy at 298.15 K (Hartree): -385.867464
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1878.218523206
Atomization energy at 298.15 K (kcal/mol): -1890.1324090801
Atomization enthalpy at 298.15 K (kcal/mol): -1900.800689589
Atomization free energy at 298.15 K (kcal/mol): -1749.5741581341