Molecule SMILES: C1C=CCN=C(N1)C=O
Rotational constants A, B, C (GHz): 3.22551, 1.25975, 0.91744
Dipole moment mu (Debye): 2.7433
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1224.7049
Zero-point vibrational energy (Hartree): 0.137262
Internal energy at 0 K (Hartree): -418.022243
Internal energy at 298.15 K (Hartree): -418.014011
Enthalpy at 298.15 K (Hartree): -418.013067
Free energy at 298.15 K (Hartree): -418.055888
Heat capacity at 298.15 K (cal/mol K): 30.003
Atomization energy at 0 K (kcal/mol): -1698.745929134
Atomization energy at 298.15 K (kcal/mol): -1708.689436748
Atomization enthalpy at 298.15 K (kcal/mol): -1718.172352756
Atomization free energy at 298.15 K (kcal/mol): -1583.358319196