Molecule SMILES: OCC12CC(C1)(O2)C=O
Rotational constants A, B, C (GHz): 4.80337, 0.95634, 0.92221
Dipole moment mu (Debye): 1.2176
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1271.6199
Zero-point vibrational energy (Hartree): 0.13343
Internal energy at 0 K (Hartree): -458.894759
Internal energy at 298.15 K (Hartree): -458.886042
Enthalpy at 298.15 K (Hartree): -458.885098
Free energy at 298.15 K (Hartree): -458.928941
Heat capacity at 298.15 K (cal/mol K): 31.73
Atomization energy at 0 K (kcal/mol): -1642.9478288541
Atomization energy at 298.15 K (kcal/mol): -1652.586994603
Atomization enthalpy at 298.15 K (kcal/mol): -1662.0699106111
Atomization free energy at 298.15 K (kcal/mol): -1528.0013577431