Molecule SMILES: CC1NC(=N)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.91755, 1.41877, 1.00005
Dipole moment mu (Debye): 5.3389
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1165.1009
Zero-point vibrational energy (Hartree): 0.137496
Internal energy at 0 K (Hartree): -418.05008
Internal energy at 298.15 K (Hartree): -418.041872
Enthalpy at 298.15 K (Hartree): -418.040928
Free energy at 298.15 K (Hartree): -418.083374
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1716.213897167
Atomization energy at 298.15 K (kcal/mol): -1726.172464997
Atomization enthalpy at 298.15 K (kcal/mol): -1735.655381005
Atomization free energy at 298.15 K (kcal/mol): -1600.60603157