Molecule SMILES: CNc1cocnc1=O
Rotational constants A, B, C (GHz): 2.78474, 1.53041, 0.99476
Dipole moment mu (Debye): 4.4271
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1743
Electronic spatial extent r2 (Bohr^2): 1125.4096
Zero-point vibrational energy (Hartree): 0.113702
Internal energy at 0 K (Hartree): -453.987763
Internal energy at 298.15 K (Hartree): -453.979729
Enthalpy at 298.15 K (Hartree): -453.978784
Free energy at 298.15 K (Hartree): -454.020759
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1540.776185965
Atomization energy at 298.15 K (kcal/mol): -1549.066207364
Atomization enthalpy at 298.15 K (kcal/mol): -1557.362503853
Atomization free energy at 298.15 K (kcal/mol): -1438.096260786