Molecule SMILES: CC1OCC1C#CC#C
Rotational constants A, B, C (GHz): 4.00336, 0.77691, 0.69861
Dipole moment mu (Debye): 1.0148
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1591.3855
Zero-point vibrational energy (Hartree): 0.133705
Internal energy at 0 K (Hartree): -384.619826
Internal energy at 298.15 K (Hartree): -384.610506
Enthalpy at 298.15 K (Hartree): -384.609562
Free energy at 298.15 K (Hartree): -384.654949
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1743.776602483
Atomization energy at 298.15 K (kcal/mol): -1753.038635323
Atomization enthalpy at 298.15 K (kcal/mol): -1762.521551331
Atomization free energy at 298.15 K (kcal/mol): -1629.932664685