Molecule SMILES: CC#CC12CC1COC2
Rotational constants A, B, C (GHz): 4.2171, 0.88684, 0.82724
Dipole moment mu (Debye): 1.6252
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1464.1813
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -385.86251
Internal energy at 298.15 K (Hartree): -385.853611
Enthalpy at 298.15 K (Hartree): -385.852667
Free energy at 298.15 K (Hartree): -385.897968
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1895.7203767251
Atomization energy at 298.15 K (kcal/mol): -1907.0236963421
Atomization enthalpy at 298.15 K (kcal/mol): -1917.69260436
Atomization free energy at 298.15 K (kcal/mol): -1768.7156926701