Molecule SMILES: CC(C)C1(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.63854, 1.29218, 1.20389
Dipole moment mu (Debye): 0.0734
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3612
Electronic spatial extent r2 (Bohr^2): 1237.7041
Zero-point vibrational energy (Hartree): 0.229081
Internal energy at 0 K (Hartree): -352.304064
Internal energy at 298.15 K (Hartree): -352.294543
Enthalpy at 298.15 K (Hartree): -352.293598
Free energy at 298.15 K (Hartree): -352.337899
Heat capacity at 298.15 K (cal/mol K): 37.894
Atomization energy at 0 K (kcal/mol): -2308.447478732
Atomization energy at 298.15 K (kcal/mol): -2324.6924317241
Atomization enthalpy at 298.15 K (kcal/mol): -2338.918688263
Atomization free energy at 298.15 K (kcal/mol): -2140.567485926