Molecule SMILES: CCC1CC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.28706, 1.11268, 0.94335
Dipole moment mu (Debye): 0.0637
Isotropic polarizability alpha (Bohr^3): 96.05
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3484
Electronic spatial extent r2 (Bohr^2): 1480.3831
Zero-point vibrational energy (Hartree): 0.25035
Internal energy at 0 K (Hartree): -353.567687
Internal energy at 298.15 K (Hartree): -353.556635
Enthalpy at 298.15 K (Hartree): -353.555691
Free energy at 298.15 K (Hartree): -353.602997
Heat capacity at 298.15 K (cal/mol K): 42.362
Atomization energy at 0 K (kcal/mol): -2473.530663925
Atomization energy at 298.15 K (kcal/mol): -2490.5920061261
Atomization enthalpy at 298.15 K (kcal/mol): -2506.004882184
Atomization free energy at 298.15 K (kcal/mol): -2293.2052851221