Molecule SMILES: CC(O)C1CCO1
Rotational constants A, B, C (GHz): 4.91263, 1.95752, 1.82855
Dipole moment mu (Debye): 1.5499
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 775.8326
Zero-point vibrational energy (Hartree): 0.14811
Internal energy at 0 K (Hartree): -346.838279
Internal energy at 298.15 K (Hartree): -346.830803
Enthalpy at 298.15 K (Hartree): -346.829859
Free energy at 298.15 K (Hartree): -346.869919
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1551.535455279
Atomization energy at 298.15 K (kcal/mol): -1561.952732188
Atomization enthalpy at 298.15 K (kcal/mol): -1571.436903214
Atomization free energy at 298.15 K (kcal/mol): -1440.133155