Molecule SMILES: C1C(=O)NC=CN1C=O
Rotational constants A, B, C (GHz): 3.61598, 1.18788, 0.9256
Dipole moment mu (Debye): 2.5083
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1180.3363
Zero-point vibrational energy (Hartree): 0.114405
Internal energy at 0 K (Hartree): -454.011985
Internal energy at 298.15 K (Hartree): -454.004269
Enthalpy at 298.15 K (Hartree): -454.003325
Free energy at 298.15 K (Hartree): -454.044668
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1555.975708963
Atomization energy at 298.15 K (kcal/mol): -1564.465278224
Atomization enthalpy at 298.15 K (kcal/mol): -1572.762202222
Atomization free energy at 298.15 K (kcal/mol): -1453.099373467