Molecule SMILES: CCC1CCC1C(C)C
Rotational constants A, B, C (GHz): 2.333, 1.05875, 0.82572
Dipole moment mu (Debye): 0.0565
Isotropic polarizability alpha (Bohr^3): 96.15
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.356
Electronic spatial extent r2 (Bohr^2): 1574.4057
Zero-point vibrational energy (Hartree): 0.251486
Internal energy at 0 K (Hartree): -353.561726
Internal energy at 298.15 K (Hartree): -353.55092
Enthalpy at 298.15 K (Hartree): -353.549976
Free energy at 298.15 K (Hartree): -353.597196
Heat capacity at 298.15 K (cal/mol K): 41.063
Atomization energy at 0 K (kcal/mol): -2469.7900827761
Atomization energy at 298.15 K (kcal/mol): -2487.0057921911
Atomization enthalpy at 298.15 K (kcal/mol): -2502.418668249
Atomization free energy at 298.15 K (kcal/mol): -2289.5651054131