Molecule SMILES: O=C1CCC2C=CCC12
Rotational constants A, B, C (GHz): 2.45011, 1.854, 1.26694
Dipole moment mu (Debye): 2.6864
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1026.1628
Zero-point vibrational energy (Hartree): 0.161702
Internal energy at 0 K (Hartree): -385.941491
Internal energy at 298.15 K (Hartree): -385.934144
Enthalpy at 298.15 K (Hartree): -385.9332
Free energy at 298.15 K (Hartree): -385.973585
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1945.281665054
Atomization energy at 298.15 K (kcal/mol): -1957.5588786391
Atomization enthalpy at 298.15 K (kcal/mol): -1968.227786657
Atomization free energy at 298.15 K (kcal/mol): -1816.166040723