Molecule SMILES: CC12CC3CC1(C)C23
Rotational constants A, B, C (GHz): 2.76318, 2.60654, 1.65723
Dipole moment mu (Debye): 0.3335
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 868.9893
Zero-point vibrational energy (Hartree): 0.177319
Internal energy at 0 K (Hartree): -311.831735
Internal energy at 298.15 K (Hartree): -311.824136
Enthalpy at 298.15 K (Hartree): -311.823191
Free energy at 298.15 K (Hartree): -311.862885
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1916.590071047
Atomization energy at 298.15 K (kcal/mol): -1929.5977051081
Atomization enthalpy at 298.15 K (kcal/mol): -1940.859609131
Atomization free energy at 298.15 K (kcal/mol): -1782.8942585251