Molecule SMILES: OC1COC1C#CC#C
Rotational constants A, B, C (GHz): 3.80026, 0.81728, 0.72653
Dipole moment mu (Debye): 2.886
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1518.222
Zero-point vibrational energy (Hartree): 0.109852
Internal energy at 0 K (Hartree): -420.535661
Internal energy at 298.15 K (Hartree): -420.526454
Enthalpy at 298.15 K (Hartree): -420.525509
Free energy at 298.15 K (Hartree): -420.57066
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1554.6290746491
Atomization energy at 298.15 K (kcal/mol): -1562.184283009
Atomization enthalpy at 298.15 K (kcal/mol): -1570.480579498
Atomization free energy at 298.15 K (kcal/mol): -1453.822263835