Molecule SMILES: OC1C2=CCC3C2C13O
Rotational constants A, B, C (GHz): 2.36362, 2.03103, 1.38933
Dipole moment mu (Debye): 1.1858
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 949.5138
Zero-point vibrational energy (Hartree): 0.135047
Internal energy at 0 K (Hartree): -421.717765
Internal energy at 298.15 K (Hartree): -421.709963
Enthalpy at 298.15 K (Hartree): -421.709018
Free energy at 298.15 K (Hartree): -421.749629
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1668.5583536711
Atomization energy at 298.15 K (kcal/mol): -1678.7723176641
Atomization enthalpy at 298.15 K (kcal/mol): -1688.254606163
Atomization free energy at 298.15 K (kcal/mol): -1552.4133403701