Molecule SMILES: CC(C)(C)C1CCC1
Rotational constants A, B, C (GHz): 3.19453, 1.43037, 1.30715
Dipole moment mu (Debye): 0.0453
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3568
Electronic spatial extent r2 (Bohr^2): 1119.089
Zero-point vibrational energy (Hartree): 0.222383
Internal energy at 0 K (Hartree): -314.272878
Internal energy at 298.15 K (Hartree): -314.263348
Enthalpy at 298.15 K (Hartree): -314.262404
Free energy at 298.15 K (Hartree): -314.30651
Heat capacity at 298.15 K (cal/mol K): 36.673
Atomization energy at 0 K (kcal/mol): -2192.726034006
Atomization energy at 298.15 K (kcal/mol): -2208.0761591641
Atomization enthalpy at 298.15 K (kcal/mol): -2221.710674716
Atomization free energy at 298.15 K (kcal/mol): -2033.845775278