Molecule SMILES: CCC1(CC)C(C)C1C
Rotational constants A, B, C (GHz): 1.77646, 1.2963, 1.028
Dipole moment mu (Debye): 0.0656
Isotropic polarizability alpha (Bohr^3): 96.09
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1432.2687
Zero-point vibrational energy (Hartree): 0.250117
Internal energy at 0 K (Hartree): -353.560051
Internal energy at 298.15 K (Hartree): -353.548405
Enthalpy at 298.15 K (Hartree): -353.547461
Free energy at 298.15 K (Hartree): -353.596397
Heat capacity at 298.15 K (cal/mol K): 43.228
Atomization energy at 0 K (kcal/mol): -2468.739005201
Atomization energy at 298.15 K (kcal/mol): -2485.4276070561
Atomization enthalpy at 298.15 K (kcal/mol): -2500.840483114
Atomization free energy at 298.15 K (kcal/mol): -2289.0637257221