Molecule SMILES: C1C(CO1)(CCO)C=O
Rotational constants A, B, C (GHz): 2.39051, 1.07994, 0.88385
Dipole moment mu (Debye): 2.4324
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1355.0923
Zero-point vibrational energy (Hartree): 0.156889
Internal energy at 0 K (Hartree): -460.136241
Internal energy at 298.15 K (Hartree): -460.12645
Enthalpy at 298.15 K (Hartree): -460.125506
Free energy at 298.15 K (Hartree): -460.172079
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1794.1373372781
Atomization energy at 298.15 K (kcal/mol): -1804.879663849
Atomization enthalpy at 298.15 K (kcal/mol): -1815.548571867
Atomization free energy at 298.15 K (kcal/mol): -1666.859059299