Molecule SMILES: CCCC1(C)C(C)C1C
Rotational constants A, B, C (GHz): 2.02235, 1.01542, 0.93583
Dipole moment mu (Debye): 0.0553
Isotropic polarizability alpha (Bohr^3): 96.67
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1554.9048
Zero-point vibrational energy (Hartree): 0.249933
Internal energy at 0 K (Hartree): -353.561457
Internal energy at 298.15 K (Hartree): -353.549749
Enthalpy at 298.15 K (Hartree): -353.548805
Free energy at 298.15 K (Hartree): -353.598016
Heat capacity at 298.15 K (cal/mol K): 43.244
Atomization energy at 0 K (kcal/mol): -2469.6212828551
Atomization energy at 298.15 K (kcal/mol): -2486.2709791521
Atomization enthalpy at 298.15 K (kcal/mol): -2501.68385521
Atomization free energy at 298.15 K (kcal/mol): -2290.079662793