Molecule SMILES: OC1COCC1CC#C
Rotational constants A, B, C (GHz): 3.1689, 1.06565, 0.87835
Dipole moment mu (Debye): 2.1153
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1326.5593
Zero-point vibrational energy (Hartree): 0.15812
Internal energy at 0 K (Hartree): -422.989949
Internal energy at 298.15 K (Hartree): -422.980566
Enthalpy at 298.15 K (Hartree): -422.979622
Free energy at 298.15 K (Hartree): -423.0248
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -1839.0136434131
Atomization energy at 298.15 K (kcal/mol): -1850.012621165
Atomization enthalpy at 298.15 K (kcal/mol): -1860.681529183
Atomization free energy at 298.15 K (kcal/mol): -1711.3720377231