Molecule SMILES: CC12CC3(C)C1CC23
Rotational constants A, B, C (GHz): 3.76813, 2.00668, 1.59433
Dipole moment mu (Debye): 0.0608
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): 0.1012
HOMO-LUMO gap (Hartree): 0.373
Electronic spatial extent r2 (Bohr^2): 894.5913
Zero-point vibrational energy (Hartree): 0.176607
Internal energy at 0 K (Hartree): -311.810583
Internal energy at 298.15 K (Hartree): -311.803002
Enthalpy at 298.15 K (Hartree): -311.802058
Free energy at 298.15 K (Hartree): -311.841635
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1903.317000679
Atomization energy at 298.15 K (kcal/mol): -1916.3359299021
Atomization enthalpy at 298.15 K (kcal/mol): -1927.598461434
Atomization free energy at 298.15 K (kcal/mol): -1769.559692275