Molecule SMILES: CC1CC(O1)C#CC#C
Rotational constants A, B, C (GHz): 7.20921, 0.61539, 0.60708
Dipole moment mu (Debye): 1.9373
Isotropic polarizability alpha (Bohr^3): 92.96
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1833.1385
Zero-point vibrational energy (Hartree): 0.133612
Internal energy at 0 K (Hartree): -384.620506
Internal energy at 298.15 K (Hartree): -384.611244
Enthalpy at 298.15 K (Hartree): -384.6103
Free energy at 298.15 K (Hartree): -384.655487
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1744.203308603
Atomization energy at 298.15 K (kcal/mol): -1753.5017369651
Atomization enthalpy at 298.15 K (kcal/mol): -1762.984652973
Atomization free energy at 298.15 K (kcal/mol): -1630.270264527