Molecule SMILES: C#CCC12CCCC1O2
Rotational constants A, B, C (GHz): 3.85754, 1.09373, 0.97778
Dipole moment mu (Debye): 2.012
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1253.7384
Zero-point vibrational energy (Hartree): 0.158877
Internal energy at 0 K (Hartree): -385.859384
Internal energy at 298.15 K (Hartree): -385.850939
Enthalpy at 298.15 K (Hartree): -385.849995
Free energy at 298.15 K (Hartree): -385.892624
Heat capacity at 298.15 K (cal/mol K): 32.6
Atomization energy at 0 K (kcal/mol): -1893.758783591
Atomization energy at 298.15 K (kcal/mol): -1905.3469922941
Atomization enthalpy at 298.15 K (kcal/mol): -1916.015900312
Atomization free energy at 298.15 K (kcal/mol): -1765.3622845741