Molecule SMILES: OCCC1COC1C#C
Rotational constants A, B, C (GHz): 2.4842, 0.98894, 0.76375
Dipole moment mu (Debye): 2.5052
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1482.6706
Zero-point vibrational energy (Hartree): 0.157059
Internal energy at 0 K (Hartree): -422.958398
Internal energy at 298.15 K (Hartree): -422.948566
Enthalpy at 298.15 K (Hartree): -422.947622
Free energy at 298.15 K (Hartree): -422.994408
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1819.215106954
Atomization energy at 298.15 K (kcal/mol): -1829.932333165
Atomization enthalpy at 298.15 K (kcal/mol): -1840.601241183
Atomization free energy at 298.15 K (kcal/mol): -1692.3007841951