Molecule SMILES: CC1C2CCCC12C
Rotational constants A, B, C (GHz): 2.43927, 2.12902, 1.65562
Dipole moment mu (Debye): 0.086
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 954.317
Zero-point vibrational energy (Hartree): 0.201606
Internal energy at 0 K (Hartree): -313.081895
Internal energy at 298.15 K (Hartree): -313.073482
Enthalpy at 298.15 K (Hartree): -313.072538
Free energy at 298.15 K (Hartree): -313.114178
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -2073.225102573
Atomization energy at 298.15 K (kcal/mol): -2087.4990497961
Atomization enthalpy at 298.15 K (kcal/mol): -2099.947573338
Atomization free energy at 298.15 K (kcal/mol): -1926.869295976