Molecule SMILES: CCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.2777, 1.70931, 1.40062
Dipole moment mu (Debye): 0.1446
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1014.3309
Zero-point vibrational energy (Hartree): 0.201082
Internal energy at 0 K (Hartree): -313.053618
Internal energy at 298.15 K (Hartree): -313.045326
Enthalpy at 298.15 K (Hartree): -313.044382
Free energy at 298.15 K (Hartree): -313.08694
Heat capacity at 298.15 K (cal/mol K): 31.861
Atomization energy at 0 K (kcal/mol): -2055.48103058
Atomization energy at 298.15 K (kcal/mol): -2069.830906392
Atomization enthalpy at 298.15 K (kcal/mol): -2082.279429934
Atomization free energy at 298.15 K (kcal/mol): -1909.7772058341