Molecule SMILES: CC12OC1C1NC2C1=O
Rotational constants A, B, C (GHz): 2.92566, 1.70236, 1.39471
Dipole moment mu (Debye): 0.5584
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 945.3095
Zero-point vibrational energy (Hartree): 0.124562
Internal energy at 0 K (Hartree): -437.835193
Internal energy at 298.15 K (Hartree): -437.828018
Enthalpy at 298.15 K (Hartree): -437.827074
Free energy at 298.15 K (Hartree): -437.866649
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1593.641309179
Atomization energy at 298.15 K (kcal/mol): -1603.3595410621
Atomization enthalpy at 298.15 K (kcal/mol): -1612.249461065
Atomization free energy at 298.15 K (kcal/mol): -1483.617646173