Molecule SMILES: C1OC2CC=CCC2=C1
Rotational constants A, B, C (GHz): 3.26821, 1.52623, 1.11706
Dipole moment mu (Debye): 1.6172
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1094.3261
Zero-point vibrational energy (Hartree): 0.161834
Internal energy at 0 K (Hartree): -385.91258
Internal energy at 298.15 K (Hartree): -385.905227
Enthalpy at 298.15 K (Hartree): -385.904283
Free energy at 298.15 K (Hartree): -385.94448
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1927.139752355
Atomization energy at 298.15 K (kcal/mol): -1939.4132008861
Atomization enthalpy at 298.15 K (kcal/mol): -1950.082108904
Atomization free energy at 298.15 K (kcal/mol): -1797.9023912781