Molecule SMILES: CCCC1CC(C)C1
Rotational constants A, B, C (GHz): 5.7263, 0.82071, 0.78731
Dipole moment mu (Debye): 0.1512
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3669
Electronic spatial extent r2 (Bohr^2): 1589.0682
Zero-point vibrational energy (Hartree): 0.223117
Internal energy at 0 K (Hartree): -314.277017
Internal energy at 298.15 K (Hartree): -314.267421
Enthalpy at 298.15 K (Hartree): -314.266476
Free energy at 298.15 K (Hartree): -314.311639
Heat capacity at 298.15 K (cal/mol K): 35.638
Atomization energy at 0 K (kcal/mol): -2195.323293757
Atomization energy at 298.15 K (kcal/mol): -2210.6320033211
Atomization enthalpy at 298.15 K (kcal/mol): -2224.265891364
Atomization free energy at 298.15 K (kcal/mol): -2037.0642689391