Molecule SMILES: C(COC(=O)N)NC=O
Rotational constants A, B, C (GHz): 4.73569, 0.64277, 0.60871
Dipole moment mu (Debye): 5.0156
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1770.4584
Zero-point vibrational energy (Hartree): 0.135483
Internal energy at 0 K (Hartree): -492.35096
Internal energy at 298.15 K (Hartree): -492.341091
Enthalpy at 298.15 K (Hartree): -492.340147
Free energy at 298.15 K (Hartree): -492.388131
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1631.667099561
Atomization energy at 298.15 K (kcal/mol): -1640.582119924
Atomization enthalpy at 298.15 K (kcal/mol): -1650.065035932
Atomization free energy at 298.15 K (kcal/mol): -1517.980039013