Molecule SMILES: CC1=CCNC(=N)C1=O
Rotational constants A, B, C (GHz): 2.33806, 1.76029, 1.01671
Dipole moment mu (Debye): 6.1711
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0626
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1138.9336
Zero-point vibrational energy (Hartree): 0.136482
Internal energy at 0 K (Hartree): -418.044074
Internal energy at 298.15 K (Hartree): -418.035371
Enthalpy at 298.15 K (Hartree): -418.034426
Free energy at 298.15 K (Hartree): -418.078843
Heat capacity at 298.15 K (cal/mol K): 31.572
Atomization energy at 0 K (kcal/mol): -1712.4450781131
Atomization energy at 298.15 K (kcal/mol): -1722.093028988
Atomization enthalpy at 298.15 K (kcal/mol): -1731.575317487
Atomization free energy at 298.15 K (kcal/mol): -1597.762788291