Molecule SMILES: CC(C)C(O)C1CCC1
Rotational constants A, B, C (GHz): 2.76274, 1.03559, 0.802
Dipole moment mu (Debye): 1.4263
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1528.1874
Zero-point vibrational energy (Hartree): 0.227826
Internal energy at 0 K (Hartree): -389.48644
Internal energy at 298.15 K (Hartree): -389.475878
Enthalpy at 298.15 K (Hartree): -389.474933
Free energy at 298.15 K (Hartree): -389.522024
Heat capacity at 298.15 K (cal/mol K): 39.858
Atomization energy at 0 K (kcal/mol): -2286.2142073531
Atomization energy at 298.15 K (kcal/mol): -2301.8052959671
Atomization enthalpy at 298.15 K (kcal/mol): -2316.031552506
Atomization free energy at 298.15 K (kcal/mol): -2119.175704116