Molecule SMILES: CC1CCC11CC2CC12
Rotational constants A, B, C (GHz): 2.72035, 1.42673, 1.18304
Dipole moment mu (Debye): 0.1848
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1173.8781
Zero-point vibrational energy (Hartree): 0.206659
Internal energy at 0 K (Hartree): -351.119538
Internal energy at 298.15 K (Hartree): -351.111066
Enthalpy at 298.15 K (Hartree): -351.110122
Free energy at 298.15 K (Hartree): -351.152306
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -2192.998372912
Atomization energy at 298.15 K (kcal/mol): -2208.1244773571
Atomization enthalpy at 298.15 K (kcal/mol): -2221.165369395
Atomization free energy at 298.15 K (kcal/mol): -2037.8197897751