Molecule SMILES: OC1CNC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.09087, 1.39163, 0.98771
Dipole moment mu (Debye): 0.8192
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1129.4573
Zero-point vibrational energy (Hartree): 0.127014
Internal energy at 0 K (Hartree): -471.259159
Internal energy at 298.15 K (Hartree): -471.251283
Enthalpy at 298.15 K (Hartree): -471.250339
Free energy at 298.15 K (Hartree): -471.291589
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1562.132827271
Atomization energy at 298.15 K (kcal/mol): -1571.409920327
Atomization enthalpy at 298.15 K (kcal/mol): -1580.29984033
Atomization free energy at 298.15 K (kcal/mol): -1452.104144193