Molecule SMILES: CC1(O)CCCC2CC12
Rotational constants A, B, C (GHz): 2.30285, 1.61015, 1.25807
Dipole moment mu (Debye): 1.1717
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1134.3483
Zero-point vibrational energy (Hartree): 0.207131
Internal energy at 0 K (Hartree): -388.30084
Internal energy at 298.15 K (Hartree): -388.2921
Enthalpy at 298.15 K (Hartree): -388.291156
Free energy at 298.15 K (Hartree): -388.333381
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -2170.091156867
Atomization energy at 298.15 K (kcal/mol): -2185.048461391
Atomization enthalpy at 298.15 K (kcal/mol): -2198.089353429
Atomization free energy at 298.15 K (kcal/mol): -2014.514105515