Molecule SMILES: C1CN=C(C(=O)C=C1)N
Rotational constants A, B, C (GHz): 2.51936, 1.65019, 1.07726
Dipole moment mu (Debye): 1.9127
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1102.6306
Zero-point vibrational energy (Hartree): 0.138049
Internal energy at 0 K (Hartree): -418.041547
Internal energy at 298.15 K (Hartree): -418.033589
Enthalpy at 298.15 K (Hartree): -418.032644
Free energy at 298.15 K (Hartree): -418.074074
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1710.85936287
Atomization energy at 298.15 K (kcal/mol): -1720.97480795
Atomization enthalpy at 298.15 K (kcal/mol): -1730.457096449
Atomization free energy at 298.15 K (kcal/mol): -1594.77019787