Molecule SMILES: CC1CC=C2CCC=C12
Rotational constants A, B, C (GHz): 2.89183, 1.47991, 1.05503
Dipole moment mu (Debye): 0.0681
Isotropic polarizability alpha (Bohr^3): 93.65
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1195.9498
Zero-point vibrational energy (Hartree): 0.184673
Internal energy at 0 K (Hartree): -349.992705
Internal energy at 298.15 K (Hartree): -349.984469
Enthalpy at 298.15 K (Hartree): -349.983525
Free energy at 298.15 K (Hartree): -350.026092
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -2113.752143829
Atomization energy at 298.15 K (kcal/mol): -2127.2492349101
Atomization enthalpy at 298.15 K (kcal/mol): -2139.104134938
Atomization free energy at 298.15 K (kcal/mol): -1972.3329505351