Molecule SMILES: COC(CC#CC)C#C
Rotational constants A, B, C (GHz): 3.11722, 0.7761, 0.645
Dipole moment mu (Debye): 0.929
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1753.2569
Zero-point vibrational energy (Hartree): 0.154681
Internal energy at 0 K (Hartree): -385.819472
Internal energy at 298.15 K (Hartree): -385.80827
Enthalpy at 298.15 K (Hartree): -385.807326
Free energy at 298.15 K (Hartree): -385.858388
Heat capacity at 298.15 K (cal/mol K): 37.96
Atomization energy at 0 K (kcal/mol): -1868.7136443831
Atomization energy at 298.15 K (kcal/mol): -1878.5718107731
Atomization enthalpy at 298.15 K (kcal/mol): -1889.240718791
Atomization free energy at 298.15 K (kcal/mol): -1743.8788864501