Molecule SMILES: CC(O)C1=CNC(=O)N1
Rotational constants A, B, C (GHz): 3.86124, 1.04415, 0.85172
Dipole moment mu (Debye): 4.3265
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1314.4373
Zero-point vibrational energy (Hartree): 0.136486
Internal energy at 0 K (Hartree): -455.205572
Internal energy at 298.15 K (Hartree): -455.19671
Enthalpy at 298.15 K (Hartree): -455.195765
Free energy at 298.15 K (Hartree): -455.239317
Heat capacity at 298.15 K (cal/mol K): 33.062
Atomization energy at 0 K (kcal/mol): -1677.1106738321
Atomization energy at 298.15 K (kcal/mol): -1686.6582232671
Atomization enthalpy at 298.15 K (kcal/mol): -1696.140511766
Atomization free energy at 298.15 K (kcal/mol): -1561.5297911221