Molecule SMILES: CCN1C(=N)NN=C1O
Rotational constants A, B, C (GHz): 2.08113, 1.84963, 1.0583
Dipole moment mu (Debye): 1.7686
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1120.0322
Zero-point vibrational energy (Hartree): 0.137199
Internal energy at 0 K (Hartree): -451.345011
Internal energy at 298.15 K (Hartree): -451.336221
Enthalpy at 298.15 K (Hartree): -451.335277
Free energy at 298.15 K (Hartree): -451.378838
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1603.734791444
Atomization energy at 298.15 K (kcal/mol): -1613.326894018
Atomization enthalpy at 298.15 K (kcal/mol): -1622.809810026
Atomization free energy at 298.15 K (kcal/mol): -1487.845174306