Molecule SMILES: CCC(C)CC1CCC1
Rotational constants A, B, C (GHz): 4.21399, 0.68434, 0.61966
Dipole moment mu (Debye): 0.1085
Isotropic polarizability alpha (Bohr^3): 96.96
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3599
Electronic spatial extent r2 (Bohr^2): 1940.2979
Zero-point vibrational energy (Hartree): 0.251557
Internal energy at 0 K (Hartree): -353.55905
Internal energy at 298.15 K (Hartree): -353.54814
Enthalpy at 298.15 K (Hartree): -353.547196
Free energy at 298.15 K (Hartree): -353.59599
Heat capacity at 298.15 K (cal/mol K): 40.457
Atomization energy at 0 K (kcal/mol): -2468.1108686921
Atomization energy at 298.15 K (kcal/mol): -2485.2613171711
Atomization enthalpy at 298.15 K (kcal/mol): -2500.674193229
Atomization free energy at 298.15 K (kcal/mol): -2288.808329559