Molecule SMILES: COC(C#C)C1CC1C
Rotational constants A, B, C (GHz): 2.24702, 1.17816, 0.88954
Dipole moment mu (Debye): 0.9262
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1402.413
Zero-point vibrational energy (Hartree): 0.179398
Internal energy at 0 K (Hartree): -387.029369
Internal energy at 298.15 K (Hartree): -387.018937
Enthalpy at 298.15 K (Hartree): -387.017993
Free energy at 298.15 K (Hartree): -387.065124
Heat capacity at 298.15 K (cal/mol K): 37.871
Atomization energy at 0 K (kcal/mol): -2000.083281042
Atomization energy at 298.15 K (kcal/mol): -2012.20173485
Atomization enthalpy at 298.15 K (kcal/mol): -2024.056634878
Atomization free energy at 298.15 K (kcal/mol): -1859.894005388