Molecule SMILES: CCC1(C)CC1CO
Rotational constants A, B, C (GHz): 3.48727, 1.14862, 1.01473
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1267.5059
Zero-point vibrational energy (Hartree): 0.198589
Internal energy at 0 K (Hartree): -350.193179
Internal energy at 298.15 K (Hartree): -350.183295
Enthalpy at 298.15 K (Hartree): -350.182351
Free energy at 298.15 K (Hartree): -350.227658
Heat capacity at 298.15 K (cal/mol K): 36.298
Atomization energy at 0 K (kcal/mol): -2006.380961366
Atomization energy at 298.15 K (kcal/mol): -2019.7312153411
Atomization enthalpy at 298.15 K (kcal/mol): -2032.179738883
Atomization free energy at 298.15 K (kcal/mol): -1861.1471408611