Molecule SMILES: CC(C)(C)C1CCCC1
Rotational constants A, B, C (GHz): 2.68237, 1.10148, 0.98017
Dipole moment mu (Debye): 0.0557
Isotropic polarizability alpha (Bohr^3): 94.95
HOMO energy (Hartree): -0.2958
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3688
Electronic spatial extent r2 (Bohr^2): 1418.5682
Zero-point vibrational energy (Hartree): 0.252467
Internal energy at 0 K (Hartree): -353.585847
Internal energy at 298.15 K (Hartree): -353.575451
Enthalpy at 298.15 K (Hartree): -353.574506
Free energy at 298.15 K (Hartree): -353.62127
Heat capacity at 298.15 K (cal/mol K): 40.497
Atomization energy at 0 K (kcal/mol): -2484.926227365
Atomization energy at 298.15 K (kcal/mol): -2502.3992154701
Atomization enthalpy at 298.15 K (kcal/mol): -2517.811464019
Atomization free energy at 298.15 K (kcal/mol): -2304.671757079