Molecule SMILES: CC1CCC2CC12
Rotational constants A, B, C (GHz): 4.17847, 2.62846, 1.95991
Dipole moment mu (Debye): 0.2227
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0878
HOMO-LUMO gap (Hartree): 0.3484
Electronic spatial extent r2 (Bohr^2): 738.0107
Zero-point vibrational energy (Hartree): 0.174042
Internal energy at 0 K (Hartree): -273.79352
Internal energy at 298.15 K (Hartree): -273.786936
Enthalpy at 298.15 K (Hartree): -273.785992
Free energy at 298.15 K (Hartree): -273.823515
Heat capacity at 298.15 K (cal/mol K): 26.458
Atomization energy at 0 K (kcal/mol): -1796.45786556
Atomization energy at 298.15 K (kcal/mol): -1809.2132410031
Atomization enthalpy at 298.15 K (kcal/mol): -1819.883404039
Atomization free energy at 298.15 K (kcal/mol): -1671.164398548