Molecule SMILES: OCC1(CC#C)CCO1
Rotational constants A, B, C (GHz): 2.50319, 1.30581, 1.09462
Dipole moment mu (Debye): 2.9692
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1188.9626
Zero-point vibrational energy (Hartree): 0.157015
Internal energy at 0 K (Hartree): -422.966705
Internal energy at 298.15 K (Hartree): -422.957139
Enthalpy at 298.15 K (Hartree): -422.956195
Free energy at 298.15 K (Hartree): -423.001844
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -1824.4278242171
Atomization energy at 298.15 K (kcal/mol): -1835.311967822
Atomization enthalpy at 298.15 K (kcal/mol): -1845.98087584
Atomization free energy at 298.15 K (kcal/mol): -1696.9669411191