Molecule SMILES: OCCC1CC1CC#C
Rotational constants A, B, C (GHz): 4.46829, 0.61656, 0.57962
Dipole moment mu (Debye): 1.8072
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1918.7503
Zero-point vibrational energy (Hartree): 0.180268
Internal energy at 0 K (Hartree): -387.036174
Internal energy at 298.15 K (Hartree): -387.025754
Enthalpy at 298.15 K (Hartree): -387.02481
Free energy at 298.15 K (Hartree): -387.072563
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -2004.3534797871
Atomization energy at 298.15 K (kcal/mol): -2016.479463703
Atomization enthalpy at 298.15 K (kcal/mol): -2028.334363731
Atomization free energy at 298.15 K (kcal/mol): -1864.562044839