Molecule SMILES: C#CC12CCOC1CO2
Rotational constants A, B, C (GHz): 2.84008, 1.52925, 1.29664
Dipole moment mu (Debye): 0.6885
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1021.8887
Zero-point vibrational energy (Hartree): 0.135978
Internal energy at 0 K (Hartree): -421.776289
Internal energy at 298.15 K (Hartree): -421.768571
Enthalpy at 298.15 K (Hartree): -421.767626
Free energy at 298.15 K (Hartree): -421.808418
Heat capacity at 298.15 K (cal/mol K): 30.012
Atomization energy at 0 K (kcal/mol): -1705.2826903871
Atomization energy at 298.15 K (kcal/mol): -1715.5493651361
Atomization enthalpy at 298.15 K (kcal/mol): -1725.031653635
Atomization free energy at 298.15 K (kcal/mol): -1589.3039669711