Molecule SMILES: OC1CCC2CCC=C12
Rotational constants A, B, C (GHz): 2.75644, 1.50033, 1.08113
Dipole moment mu (Debye): 1.3253
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1165.5943
Zero-point vibrational energy (Hartree): 0.185066
Internal energy at 0 K (Hartree): -387.111785
Internal energy at 298.15 K (Hartree): -387.103725
Enthalpy at 298.15 K (Hartree): -387.10278
Free energy at 298.15 K (Hartree): -387.144473
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -2051.800062786
Atomization energy at 298.15 K (kcal/mol): -2065.4069679421
Atomization enthalpy at 298.15 K (kcal/mol): -2077.261240461
Atomization free energy at 298.15 K (kcal/mol): -1909.686217029