Molecule SMILES: O=C1C=CCC11CCO1
Rotational constants A, B, C (GHz): 2.8536, 1.6543, 1.25211
Dipole moment mu (Debye): 3.511
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1016.6681
Zero-point vibrational energy (Hartree): 0.136647
Internal energy at 0 K (Hartree): -421.83954
Internal energy at 298.15 K (Hartree): -421.831852
Enthalpy at 298.15 K (Hartree): -421.830908
Free energy at 298.15 K (Hartree): -421.872519
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1744.9732621461
Atomization energy at 298.15 K (kcal/mol): -1755.2587621651
Atomization enthalpy at 298.15 K (kcal/mol): -1764.741678173
Atomization free energy at 298.15 K (kcal/mol): -1629.5279213801