Molecule SMILES: CCC1(CC(C1)(C)C)C
Rotational constants A, B, C (GHz): 2.67621, 1.06674, 0.92807
Dipole moment mu (Debye): 0.0368
Isotropic polarizability alpha (Bohr^3): 95.96
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1476.8186
Zero-point vibrational energy (Hartree): 0.250108
Internal energy at 0 K (Hartree): -353.568078
Internal energy at 298.15 K (Hartree): -353.557144
Enthalpy at 298.15 K (Hartree): -353.5562
Free energy at 298.15 K (Hartree): -353.603498
Heat capacity at 298.15 K (cal/mol K): 42.47
Atomization energy at 0 K (kcal/mol): -2473.7760199441
Atomization energy at 298.15 K (kcal/mol): -2490.9114082071
Atomization enthalpy at 298.15 K (kcal/mol): -2506.324284265
Atomization free energy at 298.15 K (kcal/mol): -2293.5196671311