Molecule SMILES: CC1=CCN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.18409, 1.3522, 0.9604
Dipole moment mu (Debye): 5.3624
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1198.9447
Zero-point vibrational energy (Hartree): 0.136157
Internal energy at 0 K (Hartree): -418.059844
Internal energy at 298.15 K (Hartree): -418.051114
Enthalpy at 298.15 K (Hartree): -418.05017
Free energy at 298.15 K (Hartree): -418.093651
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1722.340895043
Atomization energy at 298.15 K (kcal/mol): -1731.971903175
Atomization enthalpy at 298.15 K (kcal/mol): -1741.454819183
Atomization free energy at 298.15 K (kcal/mol): -1607.0549415631