Molecule SMILES: CC1OC1C1=CNC=N1
Rotational constants A, B, C (GHz): 3.81575, 1.0844, 1.04569
Dipole moment mu (Debye): 3.3303
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1200.7864
Zero-point vibrational energy (Hartree): 0.137335
Internal energy at 0 K (Hartree): -418.028982
Internal energy at 298.15 K (Hartree): -418.021022
Enthalpy at 298.15 K (Hartree): -418.020078
Free energy at 298.15 K (Hartree): -418.062025
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1702.9747122851
Atomization energy at 298.15 K (kcal/mol): -1713.088902347
Atomization enthalpy at 298.15 K (kcal/mol): -1722.571818355
Atomization free energy at 298.15 K (kcal/mol): -1587.209341929