Molecule SMILES: COC1CC1C#CC#C
Rotational constants A, B, C (GHz): 3.00372, 0.85932, 0.71457
Dipole moment mu (Debye): 1.7101
Isotropic polarizability alpha (Bohr^3): 94.08
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1567.3523
Zero-point vibrational energy (Hartree): 0.133133
Internal energy at 0 K (Hartree): -384.609307
Internal energy at 298.15 K (Hartree): -384.599799
Enthalpy at 298.15 K (Hartree): -384.598855
Free energy at 298.15 K (Hartree): -384.64414
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1737.1758353121
Atomization energy at 298.15 K (kcal/mol): -1746.31989646
Atomization enthalpy at 298.15 K (kcal/mol): -1755.802812468
Atomization free energy at 298.15 K (kcal/mol): -1623.1499199041