Molecule SMILES: N=COC(=O)CNC=O
Rotational constants A, B, C (GHz): 5.87909, 0.65345, 0.5902
Dipole moment mu (Debye): 3.8042
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1752.8725
Zero-point vibrational energy (Hartree): 0.110806
Internal energy at 0 K (Hartree): -491.13517
Internal energy at 298.15 K (Hartree): -491.125687
Enthalpy at 298.15 K (Hartree): -491.124743
Free energy at 298.15 K (Hartree): -491.172355
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1496.5995523651
Atomization energy at 298.15 K (kcal/mol): -1503.979685714
Atomization enthalpy at 298.15 K (kcal/mol): -1512.276609712
Atomization free energy at 298.15 K (kcal/mol): -1396.292238715