Molecule SMILES: CCCCC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.45222, 0.6979, 0.67927
Dipole moment mu (Debye): 0.2467
Isotropic polarizability alpha (Bohr^3): 94.28
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3732
Electronic spatial extent r2 (Bohr^2): 1822.6725
Zero-point vibrational energy (Hartree): 0.229651
Internal energy at 0 K (Hartree): -352.320227
Internal energy at 298.15 K (Hartree): -352.310706
Enthalpy at 298.15 K (Hartree): -352.309762
Free energy at 298.15 K (Hartree): -352.355343
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -2318.589906699
Atomization energy at 298.15 K (kcal/mol): -2334.8348596911
Atomization enthalpy at 298.15 K (kcal/mol): -2349.061743739
Atomization free energy at 298.15 K (kcal/mol): -2151.5137529221