Molecule SMILES: CCN=C1C=CC(=O)N1
Rotational constants A, B, C (GHz): 4.63937, 0.88311, 0.7488
Dipole moment mu (Debye): 1.7521
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1487.0802
Zero-point vibrational energy (Hartree): 0.136248
Internal energy at 0 K (Hartree): -418.06714
Internal energy at 298.15 K (Hartree): -418.05851
Enthalpy at 298.15 K (Hartree): -418.057566
Free energy at 298.15 K (Hartree): -418.101815
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1726.919200707
Atomization energy at 298.15 K (kcal/mol): -1736.612959739
Atomization enthalpy at 298.15 K (kcal/mol): -1746.095875747
Atomization free energy at 298.15 K (kcal/mol): -1612.177925039