Molecule SMILES: OC1C2CC2C1C#C
Rotational constants A, B, C (GHz): 3.09897, 2.05395, 1.59161
Dipole moment mu (Debye): 1.5252
Isotropic polarizability alpha (Bohr^3): 69.46
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 843.5877
Zero-point vibrational energy (Hartree): 0.129796
Internal energy at 0 K (Hartree): -346.535874
Internal energy at 298.15 K (Hartree): -346.528308
Enthalpy at 298.15 K (Hartree): -346.527364
Free energy at 298.15 K (Hartree): -346.567489
Heat capacity at 298.15 K (cal/mol K): 29.039
Atomization energy at 0 K (kcal/mol): -1594.944017863
Atomization energy at 298.15 K (kcal/mol): -1604.417521236
Atomization enthalpy at 298.15 K (kcal/mol): -1613.308068748
Atomization free energy at 298.15 K (kcal/mol): -1488.0258968981