Molecule SMILES: CC12NC(=O)NC1C2O
Rotational constants A, B, C (GHz): 2.52176, 1.58741, 1.27742
Dipole moment mu (Debye): 3.7842
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1033.6589
Zero-point vibrational energy (Hartree): 0.136246
Internal energy at 0 K (Hartree): -455.172145
Internal energy at 298.15 K (Hartree): -455.163716
Enthalpy at 298.15 K (Hartree): -455.162772
Free energy at 298.15 K (Hartree): -455.204676
Heat capacity at 298.15 K (cal/mol K): 32.435
Atomization energy at 0 K (kcal/mol): -1656.134930489
Atomization energy at 298.15 K (kcal/mol): -1665.954191321
Atomization enthalpy at 298.15 K (kcal/mol): -1675.437107329
Atomization free energy at 298.15 K (kcal/mol): -1539.792251853