Molecule SMILES: COC(C)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.1772, 1.39365, 1.06336
Dipole moment mu (Debye): 1.64
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1269.7084
Zero-point vibrational energy (Hartree): 0.203221
Internal energy at 0 K (Hartree): -425.408041
Internal energy at 298.15 K (Hartree): -425.397519
Enthalpy at 298.15 K (Hartree): -425.396574
Free energy at 298.15 K (Hartree): -425.443484
Heat capacity at 298.15 K (cal/mol K): 38.934
Atomization energy at 0 K (kcal/mol): -2100.6848964131
Atomization energy at 298.15 K (kcal/mol): -2114.5233523901
Atomization enthalpy at 298.15 K (kcal/mol): -2127.563616919
Atomization free energy at 298.15 K (kcal/mol): -1946.6728525071