Molecule SMILES: C1CC(C1)CO
Rotational constants A, B, C (GHz): 8.32944, 2.22945, 1.91437
Dipole moment mu (Debye): 1.2955
Isotropic polarizability alpha (Bohr^3): 56.81
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 673.3675
Zero-point vibrational energy (Hartree): 0.143443
Internal energy at 0 K (Hartree): -271.616401
Internal energy at 298.15 K (Hartree): -271.609777
Enthalpy at 298.15 K (Hartree): -271.608832
Free energy at 298.15 K (Hartree): -271.646705
Heat capacity at 298.15 K (cal/mol K): 23.883
Atomization energy at 0 K (kcal/mol): -1452.828917088
Atomization energy at 298.15 K (kcal/mol): -1462.892278921
Atomization enthalpy at 298.15 K (kcal/mol): -1471.783453942
Atomization free energy at 298.15 K (kcal/mol): -1349.971406862