Molecule SMILES: O=CC1NC=NC1C=O
Rotational constants A, B, C (GHz): 2.11888, 1.98265, 1.18723
Dipole moment mu (Debye): 2.5058
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1003.3803
Zero-point vibrational energy (Hartree): 0.112582
Internal energy at 0 K (Hartree): -453.964727
Internal energy at 298.15 K (Hartree): -453.956804
Enthalpy at 298.15 K (Hartree): -453.95586
Free energy at 298.15 K (Hartree): -453.998025
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1526.320888641
Atomization energy at 298.15 K (kcal/mol): -1534.680563539
Atomization enthalpy at 298.15 K (kcal/mol): -1542.977487537
Atomization free energy at 298.15 K (kcal/mol): -1423.83047118