Molecule SMILES: CC1(O)CNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.55498, 1.54529, 1.21433
Dipole moment mu (Debye): 4.3503
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1060.0954
Zero-point vibrational energy (Hartree): 0.135556
Internal energy at 0 K (Hartree): -455.171406
Internal energy at 298.15 K (Hartree): -455.162633
Enthalpy at 298.15 K (Hartree): -455.161689
Free energy at 298.15 K (Hartree): -455.204599
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -1655.671201338
Atomization energy at 298.15 K (kcal/mol): -1665.274599074
Atomization enthalpy at 298.15 K (kcal/mol): -1674.757515082
Atomization free energy at 298.15 K (kcal/mol): -1539.74393366