Molecule SMILES: NC(CO)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.09835, 0.88084, 0.73258
Dipole moment mu (Debye): 0.7933
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1511.6649
Zero-point vibrational energy (Hartree): 0.134625
Internal energy at 0 K (Hartree): -492.295489
Internal energy at 298.15 K (Hartree): -492.28555
Enthalpy at 298.15 K (Hartree): -492.284606
Free energy at 298.15 K (Hartree): -492.331231
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1596.858547822
Atomization energy at 298.15 K (kcal/mol): -1605.729642555
Atomization enthalpy at 298.15 K (kcal/mol): -1615.212558563
Atomization free energy at 298.15 K (kcal/mol): -1482.274776913