Molecule SMILES: OC12CC1NC(=N)C2=O
Rotational constants A, B, C (GHz): 2.69143, 1.76051, 1.20035
Dipole moment mu (Debye): 4.4742
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 991.7589
Zero-point vibrational energy (Hartree): 0.112898
Internal energy at 0 K (Hartree): -453.946853
Internal energy at 298.15 K (Hartree): -453.939129
Enthalpy at 298.15 K (Hartree): -453.938185
Free energy at 298.15 K (Hartree): -453.978911
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1515.104792775
Atomization energy at 298.15 K (kcal/mol): -1523.589341964
Atomization enthalpy at 298.15 K (kcal/mol): -1531.886265962
Atomization free energy at 298.15 K (kcal/mol): -1411.836264154