Molecule SMILES: CC1N=CN(C=N)C1=O
Rotational constants A, B, C (GHz): 3.23027, 1.32286, 0.99883
Dipole moment mu (Debye): 0.7435
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1163.4567
Zero-point vibrational energy (Hartree): 0.125369
Internal energy at 0 K (Hartree): -434.122471
Internal energy at 298.15 K (Hartree): -434.114253
Enthalpy at 298.15 K (Hartree): -434.113309
Free energy at 298.15 K (Hartree): -434.155554
Heat capacity at 298.15 K (cal/mol K): 29.746
Atomization energy at 0 K (kcal/mol): -1613.035729842
Atomization energy at 298.15 K (kcal/mol): -1622.098842329
Atomization enthalpy at 298.15 K (kcal/mol): -1630.988762332
Atomization free energy at 298.15 K (kcal/mol): -1503.672833813