Molecule SMILES: C1CC23CCC4C(C24)C13
Rotational constants A, B, C (GHz): 3.16354, 1.8216, 1.47479
Dipole moment mu (Debye): 0.1611
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0954
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 968.6535
Zero-point vibrational energy (Hartree): 0.186227
Internal energy at 0 K (Hartree): -349.923478
Internal energy at 298.15 K (Hartree): -349.916754
Enthalpy at 298.15 K (Hartree): -349.91581
Free energy at 298.15 K (Hartree): -349.954079
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -2070.311578286
Atomization energy at 298.15 K (kcal/mol): -2084.7574629751
Atomization enthalpy at 298.15 K (kcal/mol): -2096.612363003
Atomization free energy at 298.15 K (kcal/mol): -1927.144144918