Molecule SMILES: CC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.86191, 1.88377, 1.64399
Dipole moment mu (Debye): 0.0779
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 948.1634
Zero-point vibrational energy (Hartree): 0.203328
Internal energy at 0 K (Hartree): -313.078245
Internal energy at 298.15 K (Hartree): -313.070445
Enthalpy at 298.15 K (Hartree): -313.0695
Free energy at 298.15 K (Hartree): -313.109995
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -2070.934694723
Atomization energy at 298.15 K (kcal/mol): -2085.5933049631
Atomization enthalpy at 298.15 K (kcal/mol): -2098.041200996
Atomization free energy at 298.15 K (kcal/mol): -1924.2444258291