Molecule SMILES: CN1C(=N)OC=CC1=O
Rotational constants A, B, C (GHz): 2.39577, 1.99751, 1.09675
Dipole moment mu (Debye): 2.8322
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1027.9139
Zero-point vibrational energy (Hartree): 0.11406
Internal energy at 0 K (Hartree): -454.005867
Internal energy at 298.15 K (Hartree): -453.99811
Enthalpy at 298.15 K (Hartree): -453.997166
Free energy at 298.15 K (Hartree): -454.038375
Heat capacity at 298.15 K (cal/mol K): 28.716
Atomization energy at 0 K (kcal/mol): -1552.136608901
Atomization energy at 298.15 K (kcal/mol): -1560.600450293
Atomization enthalpy at 298.15 K (kcal/mol): -1568.897374291
Atomization free energy at 298.15 K (kcal/mol): -1449.15045933