Molecule SMILES: OCC1CCC1CC#C
Rotational constants A, B, C (GHz): 3.5553, 0.84809, 0.73362
Dipole moment mu (Debye): 1.1542
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1556.373
Zero-point vibrational energy (Hartree): 0.181011
Internal energy at 0 K (Hartree): -387.038574
Internal energy at 298.15 K (Hartree): -387.028657
Enthalpy at 298.15 K (Hartree): -387.027713
Free energy at 298.15 K (Hartree): -387.073783
Heat capacity at 298.15 K (cal/mol K): 36.629
Atomization energy at 0 K (kcal/mol): -2005.859501387
Atomization energy at 298.15 K (kcal/mol): -2018.3011223301
Atomization enthalpy at 298.15 K (kcal/mol): -2030.156022358
Atomization free energy at 298.15 K (kcal/mol): -1865.327605819