Molecule SMILES: CCC1(C)CCCC1C
Rotational constants A, B, C (GHz): 1.88666, 1.41938, 1.16209
Dipole moment mu (Debye): 0.0504
Isotropic polarizability alpha (Bohr^3): 94.52
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3608
Electronic spatial extent r2 (Bohr^2): 1316.9877
Zero-point vibrational energy (Hartree): 0.252533
Internal energy at 0 K (Hartree): -353.585837
Internal energy at 298.15 K (Hartree): -353.575325
Enthalpy at 298.15 K (Hartree): -353.57438
Free energy at 298.15 K (Hartree): -353.620812
Heat capacity at 298.15 K (cal/mol K): 40.71
Atomization energy at 0 K (kcal/mol): -2484.9199522751
Atomization energy at 298.15 K (kcal/mol): -2502.3201493361
Atomization enthalpy at 298.15 K (kcal/mol): -2517.732397885
Atomization free energy at 298.15 K (kcal/mol): -2304.3843579571