Molecule SMILES: CC1CC2C(C)C(C)C12
Rotational constants A, B, C (GHz): 2.36677, 1.40685, 1.17183
Dipole moment mu (Debye): 0.1846
Isotropic polarizability alpha (Bohr^3): 91.88
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1239.7945
Zero-point vibrational energy (Hartree): 0.229447
Internal energy at 0 K (Hartree): -352.334875
Internal energy at 298.15 K (Hartree): -352.325372
Enthalpy at 298.15 K (Hartree): -352.324427
Free energy at 298.15 K (Hartree): -352.368503
Heat capacity at 298.15 K (cal/mol K): 37.643
Atomization energy at 0 K (kcal/mol): -2327.7816585311
Atomization energy at 298.15 K (kcal/mol): -2344.0379066851
Atomization enthalpy at 298.15 K (kcal/mol): -2358.264163224
Atomization free energy at 298.15 K (kcal/mol): -2159.771771362