Molecule SMILES: OCC1(CCOC1)C=O
Rotational constants A, B, C (GHz): 2.65293, 1.2566, 1.12527
Dipole moment mu (Debye): 2.4722
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1161.0442
Zero-point vibrational energy (Hartree): 0.159308
Internal energy at 0 K (Hartree): -460.170681
Internal energy at 298.15 K (Hartree): -460.161883
Enthalpy at 298.15 K (Hartree): -460.160939
Free energy at 298.15 K (Hartree): -460.204631
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1815.7487472381
Atomization energy at 298.15 K (kcal/mol): -1827.114190246
Atomization enthalpy at 298.15 K (kcal/mol): -1837.783098264
Atomization free energy at 298.15 K (kcal/mol): -1687.285732267