Molecule SMILES: OCC1CCC=C1C#C
Rotational constants A, B, C (GHz): 2.21611, 1.50767, 0.93464
Dipole moment mu (Debye): 2.0311
Isotropic polarizability alpha (Bohr^3): 87.0
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1246.432
Zero-point vibrational energy (Hartree): 0.159001
Internal energy at 0 K (Hartree): -385.874184
Internal energy at 298.15 K (Hartree): -385.86522
Enthalpy at 298.15 K (Hartree): -385.864276
Free energy at 298.15 K (Hartree): -385.907904
Heat capacity at 298.15 K (cal/mol K): 34.011
Atomization energy at 0 K (kcal/mol): -1903.0459167911
Atomization energy at 298.15 K (kcal/mol): -1914.308448323
Atomization enthalpy at 298.15 K (kcal/mol): -1924.977356341
Atomization free energy at 298.15 K (kcal/mol): -1774.950622094