Molecule SMILES: CC(C)C1CCC1
Rotational constants A, B, C (GHz): 4.61986, 1.78374, 1.38999
Dipole moment mu (Debye): 0.0088
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3685
Electronic spatial extent r2 (Bohr^2): 946.9227
Zero-point vibrational energy (Hartree): 0.194943
Internal energy at 0 K (Hartree): -274.98588
Internal energy at 298.15 K (Hartree): -274.977749
Enthalpy at 298.15 K (Hartree): -274.976805
Free energy at 298.15 K (Hartree): -275.017903
Heat capacity at 298.15 K (cal/mol K): 30.648
Atomization energy at 0 K (kcal/mol): -1916.822876886
Atomization energy at 298.15 K (kcal/mol): -1930.3846013941
Atomization enthalpy at 298.15 K (kcal/mol): -1942.24075644
Atomization free energy at 298.15 K (kcal/mol): -1779.431036354