Molecule SMILES: c1c(ocnc1=O)C=O
Rotational constants A, B, C (GHz): 4.14995, 1.18301, 0.92058
Dipole moment mu (Debye): 2.0962
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.1083
HOMO-LUMO gap (Hartree): 0.161
Electronic spatial extent r2 (Bohr^2): 1136.2177
Zero-point vibrational energy (Hartree): 0.077731
Internal energy at 0 K (Hartree): -472.670311
Internal energy at 298.15 K (Hartree): -472.663182
Enthalpy at 298.15 K (Hartree): -472.662238
Free energy at 298.15 K (Hartree): -472.702569
Heat capacity at 298.15 K (cal/mol K): 25.33
Atomization energy at 0 K (kcal/mol): -1354.1857573061
Atomization energy at 298.15 K (kcal/mol): -1360.378016118
Atomization enthalpy at 298.15 K (kcal/mol): -1366.895952101
Atomization free energy at 298.15 K (kcal/mol): -1271.15125639