Molecule SMILES: C1COCC#CCC=C1
Rotational constants A, B, C (GHz): 2.48492, 1.59349, 1.08736
Dipole moment mu (Debye): 1.3731
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1133.7969
Zero-point vibrational energy (Hartree): 0.160712
Internal energy at 0 K (Hartree): -385.840944
Internal energy at 298.15 K (Hartree): -385.832726
Enthalpy at 298.15 K (Hartree): -385.831782
Free energy at 298.15 K (Hartree): -385.873474
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1882.187517631
Atomization energy at 298.15 K (kcal/mol): -1893.9181708771
Atomization enthalpy at 298.15 K (kcal/mol): -1904.587078895
Atomization free energy at 298.15 K (kcal/mol): -1753.3454872241