Molecule SMILES: O=CC1CN(C=O)C=N1
Rotational constants A, B, C (GHz): 3.98622, 1.01784, 0.90104
Dipole moment mu (Debye): 2.6152
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1246.1118
Zero-point vibrational energy (Hartree): 0.112849
Internal energy at 0 K (Hartree): -453.985962
Internal energy at 298.15 K (Hartree): -453.977879
Enthalpy at 298.15 K (Hartree): -453.976935
Free energy at 298.15 K (Hartree): -454.019783
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1539.646042256
Atomization energy at 298.15 K (kcal/mol): -1547.905315714
Atomization enthalpy at 298.15 K (kcal/mol): -1556.202239712
Atomization free energy at 298.15 K (kcal/mol): -1437.483812002