Molecule SMILES: CC(C)C(C)C1CC1C
Rotational constants A, B, C (GHz): 2.48762, 1.03211, 0.82771
Dipole moment mu (Debye): 0.1663
Isotropic polarizability alpha (Bohr^3): 96.16
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1564.6484
Zero-point vibrational energy (Hartree): 0.250479
Internal energy at 0 K (Hartree): -353.557401
Internal energy at 298.15 K (Hartree): -353.546176
Enthalpy at 298.15 K (Hartree): -353.545232
Free energy at 298.15 K (Hartree): -353.593348
Heat capacity at 298.15 K (cal/mol K): 42.61
Atomization energy at 0 K (kcal/mol): -2467.0761063511
Atomization energy at 298.15 K (kcal/mol): -2484.0288894951
Atomization enthalpy at 298.15 K (kcal/mol): -2499.441765553
Atomization free energy at 298.15 K (kcal/mol): -2287.150450781