Molecule SMILES: CCC1C2(C)CC1(C)C2
Rotational constants A, B, C (GHz): 2.02093, 1.47966, 1.02378
Dipole moment mu (Debye): 0.1083
Isotropic polarizability alpha (Bohr^3): 94.13
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3626
Electronic spatial extent r2 (Bohr^2): 1332.0493
Zero-point vibrational energy (Hartree): 0.228085
Internal energy at 0 K (Hartree): -352.327825
Internal energy at 298.15 K (Hartree): -352.317848
Enthalpy at 298.15 K (Hartree): -352.316903
Free energy at 298.15 K (Hartree): -352.362076
Heat capacity at 298.15 K (cal/mol K): 38.841
Atomization energy at 0 K (kcal/mol): -2323.3577200811
Atomization energy at 298.15 K (kcal/mol): -2339.3165289691
Atomization enthalpy at 298.15 K (kcal/mol): -2353.542785508
Atomization free energy at 298.15 K (kcal/mol): -2155.7387710191