Molecule SMILES: CCC(C)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.58264, 1.01876, 0.93994
Dipole moment mu (Debye): 0.0405
Isotropic polarizability alpha (Bohr^3): 95.42
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3518
Electronic spatial extent r2 (Bohr^2): 1490.0939
Zero-point vibrational energy (Hartree): 0.251136
Internal energy at 0 K (Hartree): -353.560521
Internal energy at 298.15 K (Hartree): -353.549682
Enthalpy at 298.15 K (Hartree): -353.548738
Free energy at 298.15 K (Hartree): -353.595971
Heat capacity at 298.15 K (cal/mol K): 41.499
Atomization energy at 0 K (kcal/mol): -2469.033934431
Atomization energy at 298.15 K (kcal/mol): -2486.2289360491
Atomization enthalpy at 298.15 K (kcal/mol): -2501.641812107
Atomization free energy at 298.15 K (kcal/mol): -2288.7964068881