Molecule SMILES: CCC1=CCC2CCC12
Rotational constants A, B, C (GHz): 2.79102, 1.28186, 1.01954
Dipole moment mu (Debye): 0.1889
Isotropic polarizability alpha (Bohr^3): 91.46
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1290.8616
Zero-point vibrational energy (Hartree): 0.207605
Internal energy at 0 K (Hartree): -351.169292
Internal energy at 298.15 K (Hartree): -351.160576
Enthalpy at 298.15 K (Hartree): -351.159632
Free energy at 298.15 K (Hartree): -351.202948
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -2224.219455698
Atomization energy at 298.15 K (kcal/mol): -2239.1924479471
Atomization enthalpy at 298.15 K (kcal/mol): -2252.233339985
Atomization free energy at 298.15 K (kcal/mol): -2069.5981005531