Molecule SMILES: OCCCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.76418, 0.83351, 0.70554
Dipole moment mu (Debye): 2.7864
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1614.1691
Zero-point vibrational energy (Hartree): 0.155874
Internal energy at 0 K (Hartree): -422.961342
Internal energy at 298.15 K (Hartree): -422.951194
Enthalpy at 298.15 K (Hartree): -422.950249
Free energy at 298.15 K (Hartree): -422.997302
Heat capacity at 298.15 K (cal/mol K): 36.274
Atomization energy at 0 K (kcal/mol): -1821.0624934501
Atomization energy at 298.15 K (kcal/mol): -1831.581426817
Atomization enthalpy at 298.15 K (kcal/mol): -1842.249707326
Atomization free energy at 298.15 K (kcal/mol): -1694.1167952411