Molecule SMILES: c1c(coc1N)OC=O
Rotational constants A, B, C (GHz): 6.57809, 0.8179, 0.7483
Dipole moment mu (Debye): 4.7443
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1416.6338
Zero-point vibrational energy (Hartree): 0.100358
Internal energy at 0 K (Hartree): -473.859152
Internal energy at 298.15 K (Hartree): -473.85094
Enthalpy at 298.15 K (Hartree): -473.849996
Free energy at 298.15 K (Hartree): -473.892559
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1472.342564461
Atomization energy at 298.15 K (kcal/mol): -1479.632336514
Atomization enthalpy at 298.15 K (kcal/mol): -1487.336264507
Atomization free energy at 298.15 K (kcal/mol): -1376.658109614