Molecule SMILES: C1C2CC3CC(C3)C12
Rotational constants A, B, C (GHz): 3.4374, 2.31463, 1.96066
Dipole moment mu (Debye): 0.1531
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 796.2535
Zero-point vibrational energy (Hartree): 0.181479
Internal energy at 0 K (Hartree): -311.855095
Internal energy at 298.15 K (Hartree): -311.848982
Enthalpy at 298.15 K (Hartree): -311.848038
Free energy at 298.15 K (Hartree): -311.88476
Heat capacity at 298.15 K (cal/mol K): 26.65
Atomization energy at 0 K (kcal/mol): -1931.248681287
Atomization energy at 298.15 K (kcal/mol): -1945.188793722
Atomization enthalpy at 298.15 K (kcal/mol): -1956.451325254
Atomization free energy at 298.15 K (kcal/mol): -1796.6210179001