Molecule SMILES: c1c(coc(=O)c1N)O
Rotational constants A, B, C (GHz): 3.18523, 1.39905, 0.97269
Dipole moment mu (Debye): 3.3654
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1113.37
Zero-point vibrational energy (Hartree): 0.101444
Internal energy at 0 K (Hartree): -473.877726
Internal energy at 298.15 K (Hartree): -473.869993
Enthalpy at 298.15 K (Hartree): -473.869049
Free energy at 298.15 K (Hartree): -473.9096
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1483.997916627
Atomization energy at 298.15 K (kcal/mol): -1491.588265491
Atomization enthalpy at 298.15 K (kcal/mol): -1499.292193484
Atomization free energy at 298.15 K (kcal/mol): -1387.351490483