Molecule SMILES: CCC(C(C)O)C1CC1
Rotational constants A, B, C (GHz): 1.83764, 1.23688, 0.8984
Dipole moment mu (Debye): 1.3541
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1467.6346
Zero-point vibrational energy (Hartree): 0.227143
Internal energy at 0 K (Hartree): -389.482782
Internal energy at 298.15 K (Hartree): -389.471755
Enthalpy at 298.15 K (Hartree): -389.470811
Free energy at 298.15 K (Hartree): -389.518965
Heat capacity at 298.15 K (cal/mol K): 40.989
Atomization energy at 0 K (kcal/mol): -2283.918779431
Atomization energy at 298.15 K (kcal/mol): -2299.21807636
Atomization enthalpy at 298.15 K (kcal/mol): -2313.444960408
Atomization free energy at 298.15 K (kcal/mol): -2117.256154085