Molecule SMILES: CC1OC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.55949, 1.93182, 1.33626
Dipole moment mu (Debye): 2.3469
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 878.0556
Zero-point vibrational energy (Hartree): 0.108452
Internal energy at 0 K (Hartree): -415.930104
Internal energy at 298.15 K (Hartree): -415.922965
Enthalpy at 298.15 K (Hartree): -415.922021
Free energy at 298.15 K (Hartree): -415.961698
Heat capacity at 298.15 K (cal/mol K): 26.206
Atomization energy at 0 K (kcal/mol): -1408.442695482
Atomization energy at 298.15 K (kcal/mol): -1416.405157183
Atomization enthalpy at 298.15 K (kcal/mol): -1424.109712685
Atomization free energy at 298.15 K (kcal/mol): -1314.01012109