Molecule SMILES: CCC(C)C1(CC)CC1
Rotational constants A, B, C (GHz): 2.40691, 0.95589, 0.91936
Dipole moment mu (Debye): 0.2027
Isotropic polarizability alpha (Bohr^3): 95.65
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3457
Electronic spatial extent r2 (Bohr^2): 1556.2963
Zero-point vibrational energy (Hartree): 0.250716
Internal energy at 0 K (Hartree): -353.5566
Internal energy at 298.15 K (Hartree): -353.545323
Enthalpy at 298.15 K (Hartree): -353.544379
Free energy at 298.15 K (Hartree): -353.593261
Heat capacity at 298.15 K (cal/mol K): 42.368
Atomization energy at 0 K (kcal/mol): -2466.573471642
Atomization energy at 298.15 K (kcal/mol): -2483.4936243181
Atomization enthalpy at 298.15 K (kcal/mol): -2498.906500376
Atomization free energy at 298.15 K (kcal/mol): -2287.095857498