Molecule SMILES: C1C2CC3C4C3C2C14
Rotational constants A, B, C (GHz): 3.47141, 2.94629, 2.33274
Dipole moment mu (Debye): 0.2135
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 690.6344
Zero-point vibrational energy (Hartree): 0.158004
Internal energy at 0 K (Hartree): -310.633012
Internal energy at 298.15 K (Hartree): -310.627719
Enthalpy at 298.15 K (Hartree): -310.626775
Free energy at 298.15 K (Hartree): -310.661909
Heat capacity at 298.15 K (cal/mol K): 23.647
Atomization energy at 0 K (kcal/mol): -1792.232219954
Atomization energy at 298.15 K (kcal/mol): -1804.9097842811
Atomization enthalpy at 298.15 K (kcal/mol): -1814.986323803
Atomization free energy at 298.15 K (kcal/mol): -1670.493591427