Molecule SMILES: CCC1(C)CC(C)C1C
Rotational constants A, B, C (GHz): 2.06399, 1.19181, 1.12529
Dipole moment mu (Debye): 0.095
Isotropic polarizability alpha (Bohr^3): 95.32
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3429
Electronic spatial extent r2 (Bohr^2): 1381.53
Zero-point vibrational energy (Hartree): 0.250714
Internal energy at 0 K (Hartree): -353.562889
Internal energy at 298.15 K (Hartree): -353.551951
Enthalpy at 298.15 K (Hartree): -353.551006
Free energy at 298.15 K (Hartree): -353.597938
Heat capacity at 298.15 K (cal/mol K): 42.221
Atomization energy at 0 K (kcal/mol): -2470.519875743
Atomization energy at 298.15 K (kcal/mol): -2487.6527539701
Atomization enthalpy at 298.15 K (kcal/mol): -2503.065002519
Atomization free energy at 298.15 K (kcal/mol): -2290.0307170911