Molecule SMILES: COC(=O)NCC(=O)N
Rotational constants A, B, C (GHz): 5.01821, 0.7108, 0.63135
Dipole moment mu (Debye): 2.6978
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1708.8326
Zero-point vibrational energy (Hartree): 0.134189
Internal energy at 0 K (Hartree): -492.357698
Internal energy at 298.15 K (Hartree): -492.347121
Enthalpy at 298.15 K (Hartree): -492.346176
Free energy at 298.15 K (Hartree): -492.395667
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1635.8952552031
Atomization energy at 298.15 K (kcal/mol): -1644.3659991941
Atomization enthalpy at 298.15 K (kcal/mol): -1653.8482876931
Atomization free energy at 298.15 K (kcal/mol): -1522.7089468371