Molecule SMILES: CCCC(C)C1CCC1
Rotational constants A, B, C (GHz): 3.11897, 0.76003, 0.64468
Dipole moment mu (Debye): 0.0252
Isotropic polarizability alpha (Bohr^3): 96.88
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 1878.7766
Zero-point vibrational energy (Hartree): 0.251713
Internal energy at 0 K (Hartree): -353.561257
Internal energy at 298.15 K (Hartree): -353.550391
Enthalpy at 298.15 K (Hartree): -353.549447
Free energy at 298.15 K (Hartree): -353.597643
Heat capacity at 298.15 K (cal/mol K): 40.449
Atomization energy at 0 K (kcal/mol): -2469.4957810551
Atomization energy at 298.15 K (kcal/mol): -2486.6738399301
Atomization enthalpy at 298.15 K (kcal/mol): -2502.086715988
Atomization free energy at 298.15 K (kcal/mol): -2289.8456019361