Molecule SMILES: c1c(coc1C=O)N
Rotational constants A, B, C (GHz): 7.29124, 1.26813, 1.08165
Dipole moment mu (Debye): 5.2166
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1011.4226
Zero-point vibrational energy (Hartree): 0.096159
Internal energy at 0 K (Hartree): -398.631617
Internal energy at 298.15 K (Hartree): -398.624565
Enthalpy at 298.15 K (Hartree): -398.623621
Free energy at 298.15 K (Hartree): -398.662899
Heat capacity at 298.15 K (cal/mol K): 25.805
Atomization energy at 0 K (kcal/mol): -1370.086207857
Atomization energy at 298.15 K (kcal/mol): -1377.215337606
Atomization enthalpy at 298.15 K (kcal/mol): -1384.326897103
Atomization free energy at 298.15 K (kcal/mol): -1282.451438462