Molecule SMILES: COC(C)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.6755, 0.91599, 0.79716
Dipole moment mu (Debye): 3.9931
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1448.913
Zero-point vibrational energy (Hartree): 0.157083
Internal energy at 0 K (Hartree): -460.184145
Internal energy at 298.15 K (Hartree): -460.174577
Enthalpy at 298.15 K (Hartree): -460.173633
Free energy at 298.15 K (Hartree): -460.219345
Heat capacity at 298.15 K (cal/mol K): 33.968
Atomization energy at 0 K (kcal/mol): -1824.1975284141
Atomization energy at 298.15 K (kcal/mol): -1835.0797894921
Atomization enthalpy at 298.15 K (kcal/mol): -1845.74869751
Atomization free energy at 298.15 K (kcal/mol): -1696.5188996931