Molecule SMILES: CC(OCC1CO1)C=O
Rotational constants A, B, C (GHz): 4.01113, 0.81923, 0.74336
Dipole moment mu (Debye): 3.9893
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1525.0375
Zero-point vibrational energy (Hartree): 0.155569
Internal energy at 0 K (Hartree): -460.133662
Internal energy at 298.15 K (Hartree): -460.123746
Enthalpy at 298.15 K (Hartree): -460.122802
Free energy at 298.15 K (Hartree): -460.170025
Heat capacity at 298.15 K (cal/mol K): 34.423
Atomization energy at 0 K (kcal/mol): -1792.5189915671
Atomization energy at 298.15 K (kcal/mol): -1803.182879513
Atomization enthalpy at 298.15 K (kcal/mol): -1813.851787531
Atomization free energy at 298.15 K (kcal/mol): -1665.5701558131