Molecule SMILES: CC(=O)C(=N)NC=N
Rotational constants A, B, C (GHz): 4.77064, 1.30732, 1.03257
Dipole moment mu (Debye): 2.0758
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1089.4325
Zero-point vibrational energy (Hartree): 0.118755
Internal energy at 0 K (Hartree): -396.016701
Internal energy at 298.15 K (Hartree): -396.008317
Enthalpy at 298.15 K (Hartree): -396.007373
Free energy at 298.15 K (Hartree): -396.050056
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1450.51215386
Atomization energy at 298.15 K (kcal/mol): -1458.5819196
Atomization enthalpy at 298.15 K (kcal/mol): -1466.879471107
Atomization free energy at 298.15 K (kcal/mol): -1350.447058684