Molecule SMILES: OCC1CC2CC12C#C
Rotational constants A, B, C (GHz): 2.57095, 1.20507, 0.96134
Dipole moment mu (Debye): 1.2225
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1272.3076
Zero-point vibrational energy (Hartree): 0.15801
Internal energy at 0 K (Hartree): -385.822533
Internal energy at 298.15 K (Hartree): -385.813476
Enthalpy at 298.15 K (Hartree): -385.812532
Free energy at 298.15 K (Hartree): -385.856297
Heat capacity at 298.15 K (cal/mol K): 34.476
Atomization energy at 0 K (kcal/mol): -1870.6344494321
Atomization energy at 298.15 K (kcal/mol): -1881.8386226271
Atomization enthalpy at 298.15 K (kcal/mol): -1892.507530645
Atomization free energy at 298.15 K (kcal/mol): -1742.566765131