Molecule SMILES: CC1OC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.54338, 1.92596, 1.3301
Dipole moment mu (Debye): 0.6639
Isotropic polarizability alpha (Bohr^3): 65.78
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 898.8864
Zero-point vibrational energy (Hartree): 0.12039
Internal energy at 0 K (Hartree): -396.024741
Internal energy at 298.15 K (Hartree): -396.017384
Enthalpy at 298.15 K (Hartree): -396.01644
Free energy at 298.15 K (Hartree): -396.056505
Heat capacity at 298.15 K (cal/mol K): 27.414
Atomization energy at 0 K (kcal/mol): -1455.55732622
Atomization energy at 298.15 K (kcal/mol): -1464.271543703
Atomization enthalpy at 298.15 K (kcal/mol): -1472.56909521
Atomization free energy at 298.15 K (kcal/mol): -1354.493864225