Molecule SMILES: OC1C(=N)NC=C1C=O
Rotational constants A, B, C (GHz): 3.22968, 1.29751, 0.97617
Dipole moment mu (Debye): 6.4584
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 1144.216
Zero-point vibrational energy (Hartree): 0.11265
Internal energy at 0 K (Hartree): -453.967995
Internal energy at 298.15 K (Hartree): -453.95967
Enthalpy at 298.15 K (Hartree): -453.958726
Free energy at 298.15 K (Hartree): -454.001252
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1528.371588053
Atomization energy at 298.15 K (kcal/mol): -1536.4790043331
Atomization enthalpy at 298.15 K (kcal/mol): -1544.775928331
Atomization free energy at 298.15 K (kcal/mol): -1425.8554427231