Molecule SMILES: CCCC1(C)CCC1C
Rotational constants A, B, C (GHz): 2.2273, 0.98922, 0.93462
Dipole moment mu (Debye): 0.0823
Isotropic polarizability alpha (Bohr^3): 96.06
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3541
Electronic spatial extent r2 (Bohr^2): 1543.4428
Zero-point vibrational energy (Hartree): 0.250972
Internal energy at 0 K (Hartree): -353.563584
Internal energy at 298.15 K (Hartree): -353.552661
Enthalpy at 298.15 K (Hartree): -353.551717
Free energy at 298.15 K (Hartree): -353.599136
Heat capacity at 298.15 K (cal/mol K): 41.608
Atomization energy at 0 K (kcal/mol): -2470.955994498
Atomization energy at 298.15 K (kcal/mol): -2488.0982853601
Atomization enthalpy at 298.15 K (kcal/mol): -2503.511161418
Atomization free energy at 298.15 K (kcal/mol): -2290.782472873