Molecule SMILES: CC(=O)C1OC2CC12
Rotational constants A, B, C (GHz): 4.13631, 1.59652, 1.54116
Dipole moment mu (Debye): 3.6852
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 893.6067
Zero-point vibrational energy (Hartree): 0.128704
Internal energy at 0 K (Hartree): -383.707593
Internal energy at 298.15 K (Hartree): -383.699943
Enthalpy at 298.15 K (Hartree): -383.698999
Free energy at 298.15 K (Hartree): -383.740106
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1566.023383071
Atomization energy at 298.15 K (kcal/mol): -1575.443548179
Atomization enthalpy at 298.15 K (kcal/mol): -1584.334095691
Atomization free energy at 298.15 K (kcal/mol): -1459.412741516