Molecule SMILES: C1C2CC1C13CC(C1)C23
Rotational constants A, B, C (GHz): 3.49746, 1.66578, 1.60024
Dipole moment mu (Debye): 0.4045
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 949.1887
Zero-point vibrational energy (Hartree): 0.187319
Internal energy at 0 K (Hartree): -349.834784
Internal energy at 298.15 K (Hartree): -349.828727
Enthalpy at 298.15 K (Hartree): -349.827783
Free energy at 298.15 K (Hartree): -349.864675
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -2014.6552950401
Atomization energy at 298.15 K (kcal/mol): -2029.5197282321
Atomization enthalpy at 298.15 K (kcal/mol): -2041.37462826
Atomization free energy at 298.15 K (kcal/mol): -1871.042330282