Molecule SMILES: CC(C)C1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.31014, 1.31226, 1.22605
Dipole moment mu (Debye): 0.1971
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1251.3953
Zero-point vibrational energy (Hartree): 0.228505
Internal energy at 0 K (Hartree): -352.335989
Internal energy at 298.15 K (Hartree): -352.32613
Enthalpy at 298.15 K (Hartree): -352.325186
Free energy at 298.15 K (Hartree): -352.370117
Heat capacity at 298.15 K (cal/mol K): 38.719
Atomization energy at 0 K (kcal/mol): -2328.480703557
Atomization energy at 298.15 K (kcal/mol): -2344.5135585071
Atomization enthalpy at 298.15 K (kcal/mol): -2358.740442555
Atomization free energy at 298.15 K (kcal/mol): -2160.7845708881