Molecule SMILES: COC1CNC1C(N)=O
Rotational constants A, B, C (GHz): 1.92716, 1.72128, 1.08517
Dipole moment mu (Debye): 2.8718
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1161.3167
Zero-point vibrational energy (Hartree): 0.159462
Internal energy at 0 K (Hartree): -456.342564
Internal energy at 298.15 K (Hartree): -456.333178
Enthalpy at 298.15 K (Hartree): -456.332234
Free energy at 298.15 K (Hartree): -456.377302
Heat capacity at 298.15 K (cal/mol K): 34.148
Atomization energy at 0 K (kcal/mol): -1762.731766846
Atomization energy at 298.15 K (kcal/mol): -1773.727607053
Atomization enthalpy at 298.15 K (kcal/mol): -1784.396515071
Atomization free energy at 298.15 K (kcal/mol): -1634.4030388011