Molecule SMILES: C1CC2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.01041, 2.57927, 2.20695
Dipole moment mu (Debye): 0.0631
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 707.8651
Zero-point vibrational energy (Hartree): 0.157769
Internal energy at 0 K (Hartree): -310.631478
Internal energy at 298.15 K (Hartree): -310.625972
Enthalpy at 298.15 K (Hartree): -310.625028
Free energy at 298.15 K (Hartree): -310.660707
Heat capacity at 298.15 K (cal/mol K): 23.915
Atomization energy at 0 K (kcal/mol): -1791.269621148
Atomization energy at 298.15 K (kcal/mol): -1803.813526058
Atomization enthalpy at 298.15 K (kcal/mol): -1813.89006558
Atomization free energy at 298.15 K (kcal/mol): -1669.739325609