Molecule SMILES: OCCC1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.21429, 1.20726, 0.92037
Dipole moment mu (Debye): 2.2493
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1316.9051
Zero-point vibrational energy (Hartree): 0.15659
Internal energy at 0 K (Hartree): -460.14317
Internal energy at 298.15 K (Hartree): -460.133276
Enthalpy at 298.15 K (Hartree): -460.132332
Free energy at 298.15 K (Hartree): -460.179076
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -1798.4853471391
Atomization energy at 298.15 K (kcal/mol): -1809.1630402831
Atomization enthalpy at 298.15 K (kcal/mol): -1819.831948301
Atomization free energy at 298.15 K (kcal/mol): -1671.2497397721