Molecule SMILES: NC1=C(O)C(=N)C=CO1
Rotational constants A, B, C (GHz): 2.40798, 1.89417, 1.06166
Dipole moment mu (Debye): 2.9831
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.1874
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1052.5693
Zero-point vibrational energy (Hartree): 0.114451
Internal energy at 0 K (Hartree): -453.978023
Internal energy at 298.15 K (Hartree): -453.970312
Enthalpy at 298.15 K (Hartree): -453.969368
Free energy at 298.15 K (Hartree): -454.009872
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1534.664248305
Atomization energy at 298.15 K (kcal/mol): -1543.156955111
Atomization enthalpy at 298.15 K (kcal/mol): -1551.453879109
Atomization free energy at 298.15 K (kcal/mol): -1431.264570303