Molecule SMILES: c1c(coc1N)NC=O
Rotational constants A, B, C (GHz): 5.67162, 0.93421, 0.80281
Dipole moment mu (Debye): 4.5733
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.1853
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1336.5728
Zero-point vibrational energy (Hartree): 0.113519
Internal energy at 0 K (Hartree): -453.992739
Internal energy at 298.15 K (Hartree): -453.984474
Enthalpy at 298.15 K (Hartree): -453.983529
Free energy at 298.15 K (Hartree): -454.025794
Heat capacity at 298.15 K (cal/mol K): 30.542
Atomization energy at 0 K (kcal/mol): -1543.898670749
Atomization energy at 298.15 K (kcal/mol): -1552.043737569
Atomization enthalpy at 298.15 K (kcal/mol): -1560.340034058
Atomization free energy at 298.15 K (kcal/mol): -1441.255768601