Molecule SMILES: OC1CC2C(C1)C2C#C
Rotational constants A, B, C (GHz): 3.25107, 1.20421, 1.14512
Dipole moment mu (Debye): 1.4716
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1144.5681
Zero-point vibrational energy (Hartree): 0.159607
Internal energy at 0 K (Hartree): -385.853221
Internal energy at 298.15 K (Hartree): -385.844916
Enthalpy at 298.15 K (Hartree): -385.843971
Free energy at 298.15 K (Hartree): -385.886007
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1889.8914456241
Atomization energy at 298.15 K (kcal/mol): -1901.567505587
Atomization enthalpy at 298.15 K (kcal/mol): -1912.235786096
Atomization free energy at 298.15 K (kcal/mol): -1761.210057521