Molecule SMILES: C1C2C1C1CC3C2CC13
Rotational constants A, B, C (GHz): 2.71523, 2.09802, 1.69006
Dipole moment mu (Debye): 0.1725
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 910.7166
Zero-point vibrational energy (Hartree): 0.187396
Internal energy at 0 K (Hartree): -349.908517
Internal energy at 298.15 K (Hartree): -349.902298
Enthalpy at 298.15 K (Hartree): -349.901354
Free energy at 298.15 K (Hartree): -349.93853
Heat capacity at 298.15 K (cal/mol K): 28.2
Atomization energy at 0 K (kcal/mol): -2060.9234161371
Atomization energy at 298.15 K (kcal/mol): -2075.686192871
Atomization enthalpy at 298.15 K (kcal/mol): -2087.541092899
Atomization free energy at 298.15 K (kcal/mol): -1917.3870074771