Molecule SMILES: CC1=NN2CC(O)C2=N1
Rotational constants A, B, C (GHz): 4.76414, 1.13319, 0.96171
Dipole moment mu (Debye): 1.9542
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1204.1596
Zero-point vibrational energy (Hartree): 0.125507
Internal energy at 0 K (Hartree): -434.052613
Internal energy at 298.15 K (Hartree): -434.044598
Enthalpy at 298.15 K (Hartree): -434.043654
Free energy at 298.15 K (Hartree): -434.085602
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1569.19920612
Atomization energy at 298.15 K (kcal/mol): -1578.389702934
Atomization enthalpy at 298.15 K (kcal/mol): -1587.279622937
Atomization free energy at 298.15 K (kcal/mol): -1459.777324245