Molecule SMILES: OCC1C=CCC1C#C
Rotational constants A, B, C (GHz): 2.04115, 1.52683, 0.95301
Dipole moment mu (Debye): 0.9126
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1239.421
Zero-point vibrational energy (Hartree): 0.158666
Internal energy at 0 K (Hartree): -385.859491
Internal energy at 298.15 K (Hartree): -385.850394
Enthalpy at 298.15 K (Hartree): -385.84945
Free energy at 298.15 K (Hartree): -385.893444
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -1893.825927054
Atomization energy at 298.15 K (kcal/mol): -1905.0049998891
Atomization enthalpy at 298.15 K (kcal/mol): -1915.673907907
Atomization free energy at 298.15 K (kcal/mol): -1765.876841954