Molecule SMILES: CC12CC3(C)CC1C23C
Rotational constants A, B, C (GHz): 2.38733, 1.55044, 1.35855
Dipole moment mu (Debye): 0.4444
Isotropic polarizability alpha (Bohr^3): 90.46
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1135.9321
Zero-point vibrational energy (Hartree): 0.204829
Internal energy at 0 K (Hartree): -351.128867
Internal energy at 298.15 K (Hartree): -351.119571
Enthalpy at 298.15 K (Hartree): -351.118627
Free energy at 298.15 K (Hartree): -351.161921
Heat capacity at 298.15 K (cal/mol K): 36.574
Atomization energy at 0 K (kcal/mol): -2198.8524043731
Atomization energy at 298.15 K (kcal/mol): -2213.4614414021
Atomization enthalpy at 298.15 K (kcal/mol): -2226.50233344
Atomization free energy at 298.15 K (kcal/mol): -2043.8532888101