Molecule SMILES: OCC1(C#C)C2CC1C2
Rotational constants A, B, C (GHz): 2.41009, 1.63289, 1.14928
Dipole moment mu (Debye): 1.4861
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1104.8592
Zero-point vibrational energy (Hartree): 0.159079
Internal energy at 0 K (Hartree): -385.792876
Internal energy at 298.15 K (Hartree): -385.784542
Enthalpy at 298.15 K (Hartree): -385.783598
Free energy at 298.15 K (Hartree): -385.825581
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1852.024415019
Atomization energy at 298.15 K (kcal/mol): -1863.682277221
Atomization enthalpy at 298.15 K (kcal/mol): -1874.351185239
Atomization free energy at 298.15 K (kcal/mol): -1723.292198687