Molecule SMILES: CC(CO)N1N=CN=N1
Rotational constants A, B, C (GHz): 3.95108, 0.99111, 0.96363
Dipole moment mu (Debye): 2.4417
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1264.0159
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -451.307579
Internal energy at 298.15 K (Hartree): -451.298785
Enthalpy at 298.15 K (Hartree): -451.297841
Free energy at 298.15 K (Hartree): -451.342445
Heat capacity at 298.15 K (cal/mol K): 30.68
Atomization energy at 0 K (kcal/mol): -1580.245874556
Atomization energy at 298.15 K (kcal/mol): -1589.835467094
Atomization enthalpy at 298.15 K (kcal/mol): -1599.318383102
Atomization free energy at 298.15 K (kcal/mol): -1465.0082392691