Molecule SMILES: OCC1CCC1(O)C#C
Rotational constants A, B, C (GHz): 2.4657, 1.14373, 1.00126
Dipole moment mu (Debye): 1.1519
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1277.3853
Zero-point vibrational energy (Hartree): 0.156469
Internal energy at 0 K (Hartree): -422.96915
Internal energy at 298.15 K (Hartree): -422.959259
Enthalpy at 298.15 K (Hartree): -422.958315
Free energy at 298.15 K (Hartree): -423.003846
Heat capacity at 298.15 K (cal/mol K): 36.68
Atomization energy at 0 K (kcal/mol): -1825.9620837221
Atomization energy at 298.15 K (kcal/mol): -1836.642286902
Atomization enthalpy at 298.15 K (kcal/mol): -1847.3111949201
Atomization free energy at 298.15 K (kcal/mol): -1698.223214137