Molecule SMILES: COC1CC(O)C1=O
Rotational constants A, B, C (GHz): 4.24183, 1.4195, 1.1536
Dipole moment mu (Debye): 2.061
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1026.2448
Zero-point vibrational energy (Hartree): 0.12811
Internal energy at 0 K (Hartree): -420.859261
Internal energy at 298.15 K (Hartree): -420.850691
Enthalpy at 298.15 K (Hartree): -420.849747
Free energy at 298.15 K (Hartree): -420.892581
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1524.5205653201
Atomization energy at 298.15 K (kcal/mol): -1533.3627946391
Atomization enthalpy at 298.15 K (kcal/mol): -1542.253342151
Atomization free energy at 298.15 K (kcal/mol): -1418.160299856