Molecule SMILES: c1c(=O)c(coc1N)O
Rotational constants A, B, C (GHz): 3.25219, 1.37433, 0.96681
Dipole moment mu (Debye): 5.9237
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1121.9889
Zero-point vibrational energy (Hartree): 0.101508
Internal energy at 0 K (Hartree): -473.863624
Internal energy at 298.15 K (Hartree): -473.855801
Enthalpy at 298.15 K (Hartree): -473.854857
Free energy at 298.15 K (Hartree): -473.895678
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1475.1487847091
Atomization energy at 298.15 K (kcal/mol): -1482.682657763
Atomization enthalpy at 298.15 K (kcal/mol): -1490.386585756
Atomization free energy at 298.15 K (kcal/mol): -1378.615310185