Molecule SMILES: OCC1(CCO1)C=O
Rotational constants A, B, C (GHz): 2.60414, 1.95936, 1.44736
Dipole moment mu (Debye): 2.7551
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 906.9255
Zero-point vibrational energy (Hartree): 0.128413
Internal energy at 0 K (Hartree): -420.854157
Internal energy at 298.15 K (Hartree): -420.845722
Enthalpy at 298.15 K (Hartree): -420.844778
Free energy at 298.15 K (Hartree): -420.887715
Heat capacity at 298.15 K (cal/mol K): 29.344
Atomization energy at 0 K (kcal/mol): -1521.3177593841
Atomization energy at 298.15 K (kcal/mol): -1530.244702418
Atomization enthalpy at 298.15 K (kcal/mol): -1539.13524993
Atomization free energy at 298.15 K (kcal/mol): -1415.106841062