Molecule SMILES: O=C1C=CCCC11CO1
Rotational constants A, B, C (GHz): 2.54157, 1.75781, 1.16275
Dipole moment mu (Debye): 4.6324
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1045.697
Zero-point vibrational energy (Hartree): 0.136782
Internal energy at 0 K (Hartree): -421.840255
Internal energy at 298.15 K (Hartree): -421.832676
Enthalpy at 298.15 K (Hartree): -421.831732
Free energy at 298.15 K (Hartree): -421.872448
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1745.4219310811
Atomization energy at 298.15 K (kcal/mol): -1755.775829581
Atomization enthalpy at 298.15 K (kcal/mol): -1765.258745589
Atomization free energy at 298.15 K (kcal/mol): -1629.483368241