Molecule SMILES: C1CC23CC4CC(C12)C34
Rotational constants A, B, C (GHz): 3.26641, 1.81748, 1.44129
Dipole moment mu (Debye): 0.1044
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 972.567
Zero-point vibrational energy (Hartree): 0.18573
Internal energy at 0 K (Hartree): -349.89853
Internal energy at 298.15 K (Hartree): -349.891875
Enthalpy at 298.15 K (Hartree): -349.890931
Free energy at 298.15 K (Hartree): -349.929021
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -2054.656483754
Atomization energy at 298.15 K (kcal/mol): -2069.1456665641
Atomization enthalpy at 298.15 K (kcal/mol): -2081.000566592
Atomization free energy at 298.15 K (kcal/mol): -1911.420024396