Molecule SMILES: OC1C2C=CN(C=O)C12
Rotational constants A, B, C (GHz): 3.15446, 1.33892, 1.20229
Dipole moment mu (Debye): 3.4255
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1054.9006
Zero-point vibrational energy (Hartree): 0.124882
Internal energy at 0 K (Hartree): -437.89282
Internal energy at 298.15 K (Hartree): -437.885139
Enthalpy at 298.15 K (Hartree): -437.884195
Free energy at 298.15 K (Hartree): -437.925152
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1629.802770322
Atomization energy at 298.15 K (kcal/mol): -1639.203482651
Atomization enthalpy at 298.15 K (kcal/mol): -1648.093402654
Atomization free energy at 298.15 K (kcal/mol): -1520.3288052001