Molecule SMILES: CNC1(COC1=N)C=O
Rotational constants A, B, C (GHz): 2.18631, 1.499, 1.25151
Dipole moment mu (Debye): 1.9844
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1085.5846
Zero-point vibrational energy (Hartree): 0.13469
Internal energy at 0 K (Hartree): -455.127807
Internal energy at 298.15 K (Hartree): -455.118639
Enthalpy at 298.15 K (Hartree): -455.117695
Free energy at 298.15 K (Hartree): -455.162184
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -1628.3124364471
Atomization energy at 298.15 K (kcal/mol): -1637.667968128
Atomization enthalpy at 298.15 K (kcal/mol): -1647.1508841361
Atomization free energy at 298.15 K (kcal/mol): -1513.128139425