Molecule SMILES: CC#CC12CCC1OC2
Rotational constants A, B, C (GHz): 3.46352, 0.96665, 0.86636
Dipole moment mu (Debye): 1.9361
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1419.4078
Zero-point vibrational energy (Hartree): 0.158367
Internal energy at 0 K (Hartree): -385.834585
Internal energy at 298.15 K (Hartree): -385.825458
Enthalpy at 298.15 K (Hartree): -385.824514
Free energy at 298.15 K (Hartree): -385.870831
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1878.1971879001
Atomization energy at 298.15 K (kcal/mol): -1889.3574354651
Atomization enthalpy at 298.15 K (kcal/mol): -1900.026343483
Atomization free energy at 298.15 K (kcal/mol): -1751.6869809371