Molecule SMILES: OCC1(CCC#C)CO1
Rotational constants A, B, C (GHz): 3.866, 0.77976, 0.71402
Dipole moment mu (Debye): 1.3313
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1586.2745
Zero-point vibrational energy (Hartree): 0.15671
Internal energy at 0 K (Hartree): -422.968068
Internal energy at 298.15 K (Hartree): -422.958304
Enthalpy at 298.15 K (Hartree): -422.95736
Free energy at 298.15 K (Hartree): -423.003401
Heat capacity at 298.15 K (cal/mol K): 35.709
Atomization energy at 0 K (kcal/mol): -1825.2831189841
Atomization energy at 298.15 K (kcal/mol): -1836.043015807
Atomization enthalpy at 298.15 K (kcal/mol): -1846.711923825
Atomization free energy at 298.15 K (kcal/mol): -1697.943972632