Molecule SMILES: CCOCC#CCO
Rotational constants A, B, C (GHz): 7.70307, 0.5813, 0.56558
Dipole moment mu (Debye): 1.2644
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1975.7683
Zero-point vibrational energy (Hartree): 0.150496
Internal energy at 0 K (Hartree): -384.888945
Internal energy at 298.15 K (Hartree): -384.878752
Enthalpy at 298.15 K (Hartree): -384.877808
Free energy at 298.15 K (Hartree): -384.925815
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1679.480775325
Atomization energy at 298.15 K (kcal/mol): -1689.082290534
Atomization enthalpy at 298.15 K (kcal/mol): -1699.158830056
Atomization free energy at 298.15 K (kcal/mol): -1562.233228711