Molecule SMILES: OC1C2C3NC1(C=O)C23
Rotational constants A, B, C (GHz): 2.72619, 1.64595, 1.34294
Dipole moment mu (Debye): 3.4579
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 969.0045
Zero-point vibrational energy (Hartree): 0.124638
Internal energy at 0 K (Hartree): -437.817343
Internal energy at 298.15 K (Hartree): -437.810064
Enthalpy at 298.15 K (Hartree): -437.809119
Free energy at 298.15 K (Hartree): -437.849215
Heat capacity at 298.15 K (cal/mol K): 28.436
Atomization energy at 0 K (kcal/mol): -1582.440273529
Atomization energy at 298.15 K (kcal/mol): -1592.093244476
Atomization enthalpy at 298.15 K (kcal/mol): -1600.98253697
Atomization free energy at 298.15 K (kcal/mol): -1472.677654267