Molecule SMILES: NC(=O)CC(=O)OC=N
Rotational constants A, B, C (GHz): 4.70437, 0.76615, 0.68101
Dipole moment mu (Debye): 3.68
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1560.83
Zero-point vibrational energy (Hartree): 0.111144
Internal energy at 0 K (Hartree): -491.148598
Internal energy at 298.15 K (Hartree): -491.139314
Enthalpy at 298.15 K (Hartree): -491.13837
Free energy at 298.15 K (Hartree): -491.184542
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1505.025743217
Atomization energy at 298.15 K (kcal/mol): -1512.5307508571
Atomization enthalpy at 298.15 K (kcal/mol): -1520.8276748551
Atomization free energy at 298.15 K (kcal/mol): -1403.9396908981