Molecule SMILES: CCC(C)C1CCC1
Rotational constants A, B, C (GHz): 3.82102, 1.15139, 0.9502
Dipole moment mu (Debye): 0.0547
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3666
Electronic spatial extent r2 (Bohr^2): 1330.4716
Zero-point vibrational energy (Hartree): 0.223345
Internal energy at 0 K (Hartree): -314.272852
Internal energy at 298.15 K (Hartree): -314.263352
Enthalpy at 298.15 K (Hartree): -314.262408
Free energy at 298.15 K (Hartree): -314.307036
Heat capacity at 298.15 K (cal/mol K): 35.57
Atomization energy at 0 K (kcal/mol): -2192.709718772
Atomization energy at 298.15 K (kcal/mol): -2208.0786692001
Atomization enthalpy at 298.15 K (kcal/mol): -2221.713184752
Atomization free energy at 298.15 K (kcal/mol): -2034.175845012