Molecule SMILES: c1coc(n1)OCC=O
Rotational constants A, B, C (GHz): 7.43275, 0.76632, 0.69772
Dipole moment mu (Debye): 2.5438
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 1492.8578
Zero-point vibrational energy (Hartree): 0.099931
Internal energy at 0 K (Hartree): -473.847642
Internal energy at 298.15 K (Hartree): -473.839562
Enthalpy at 298.15 K (Hartree): -473.838617
Free energy at 298.15 K (Hartree): -473.882211
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1465.1199358711
Atomization energy at 298.15 K (kcal/mol): -1472.492539112
Atomization enthalpy at 298.15 K (kcal/mol): -1480.195839596
Atomization free energy at 298.15 K (kcal/mol): -1370.164646482