Molecule SMILES: CC12OC1CNC2C=O
Rotational constants A, B, C (GHz): 2.52714, 1.5665, 1.14772
Dipole moment mu (Debye): 3.6923
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1090.2583
Zero-point vibrational energy (Hartree): 0.146554
Internal energy at 0 K (Hartree): -439.076867
Internal energy at 298.15 K (Hartree): -439.068258
Enthalpy at 298.15 K (Hartree): -439.067314
Free energy at 298.15 K (Hartree): -439.110496
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1744.951299331
Atomization energy at 298.15 K (kcal/mol): -1755.546788796
Atomization enthalpy at 298.15 K (kcal/mol): -1765.622700809
Atomization free energy at 298.15 K (kcal/mol): -1622.9202516101