Molecule SMILES: CC(C)C1CCCC1
Rotational constants A, B, C (GHz): 3.64384, 1.33426, 1.04708
Dipole moment mu (Debye): 0.062
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.3003
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.381
Electronic spatial extent r2 (Bohr^2): 1225.3602
Zero-point vibrational energy (Hartree): 0.224646
Internal energy at 0 K (Hartree): -314.299816
Internal energy at 298.15 K (Hartree): -314.290658
Enthalpy at 298.15 K (Hartree): -314.289714
Free energy at 298.15 K (Hartree): -314.334047
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -2209.6298714481
Atomization energy at 298.15 K (kcal/mol): -2225.2134299541
Atomization enthalpy at 298.15 K (kcal/mol): -2238.847945506
Atomization free energy at 298.15 K (kcal/mol): -2051.125490611