Molecule SMILES: CC(O)C1=NNC(=O)N1
Rotational constants A, B, C (GHz): 3.93962, 1.07653, 0.87086
Dipole moment mu (Debye): 3.1776
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1274.1973
Zero-point vibrational energy (Hartree): 0.125048
Internal energy at 0 K (Hartree): -471.250478
Internal energy at 298.15 K (Hartree): -471.241834
Enthalpy at 298.15 K (Hartree): -471.24089
Free energy at 298.15 K (Hartree): -471.284155
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1556.685421642
Atomization energy at 298.15 K (kcal/mol): -1565.480587786
Atomization enthalpy at 298.15 K (kcal/mol): -1574.370507789
Atomization free energy at 298.15 K (kcal/mol): -1447.439242287