Molecule SMILES: c1c(ncoc1=O)C=O
Rotational constants A, B, C (GHz): 3.3173, 1.30105, 0.93453
Dipole moment mu (Debye): 2.7871
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.1152
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1121.0558
Zero-point vibrational energy (Hartree): 0.077623
Internal energy at 0 K (Hartree): -472.686216
Internal energy at 298.15 K (Hartree): -472.679092
Enthalpy at 298.15 K (Hartree): -472.678148
Free energy at 298.15 K (Hartree): -472.718343
Heat capacity at 298.15 K (cal/mol K): 25.475
Atomization energy at 0 K (kcal/mol): -1364.1662879511
Atomization energy at 298.15 K (kcal/mol): -1370.3616843081
Atomization enthalpy at 298.15 K (kcal/mol): -1376.8796202911
Atomization free energy at 298.15 K (kcal/mol): -1281.0495833561