Molecule SMILES: CCN1C=CC(=O)C1=N
Rotational constants A, B, C (GHz): 3.16137, 1.29668, 0.99627
Dipole moment mu (Debye): 4.4249
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.145
Electronic spatial extent r2 (Bohr^2): 1188.7529
Zero-point vibrational energy (Hartree): 0.136798
Internal energy at 0 K (Hartree): -418.051658
Internal energy at 298.15 K (Hartree): -418.043174
Enthalpy at 298.15 K (Hartree): -418.04223
Free energy at 298.15 K (Hartree): -418.085409
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -1717.204106369
Atomization energy at 298.15 K (kcal/mol): -1726.9894817151
Atomization enthalpy at 298.15 K (kcal/mol): -1736.472397723
Atomization free energy at 298.15 K (kcal/mol): -1601.8830123851