Molecule SMILES: OCC1CCC1C#C
Rotational constants A, B, C (GHz): 2.91995, 1.59688, 1.14215
Dipole moment mu (Debye): 0.7938
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1057.1586
Zero-point vibrational energy (Hartree): 0.152729
Internal energy at 0 K (Hartree): -347.753015
Internal energy at 298.15 K (Hartree): -347.744426
Enthalpy at 298.15 K (Hartree): -347.743482
Free energy at 298.15 K (Hartree): -347.786136
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1730.859329718
Atomization energy at 298.15 K (kcal/mol): -1741.467996872
Atomization enthalpy at 298.15 K (kcal/mol): -1751.5445363939
Atomization free energy at 298.15 K (kcal/mol): -1611.515275535