Molecule SMILES: OC1CC2(O)C(C#C)C12
Rotational constants A, B, C (GHz): 2.24747, 1.64267, 1.16581
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1073.4026
Zero-point vibrational energy (Hartree): 0.134058
Internal energy at 0 K (Hartree): -421.754993
Internal energy at 298.15 K (Hartree): -421.746418
Enthalpy at 298.15 K (Hartree): -421.745474
Free energy at 298.15 K (Hartree): -421.787606
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1691.9192587231
Atomization energy at 298.15 K (kcal/mol): -1701.6481582591
Atomization enthalpy at 298.15 K (kcal/mol): -1711.131074267
Atomization free energy at 298.15 K (kcal/mol): -1576.244249663