Molecule SMILES: NC(=O)NC1COC1=O
Rotational constants A, B, C (GHz): 3.55829, 0.92711, 0.84093
Dipole moment mu (Debye): 4.6133
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1345.1419
Zero-point vibrational energy (Hartree): 0.112992
Internal energy at 0 K (Hartree): -491.139742
Internal energy at 298.15 K (Hartree): -491.131114
Enthalpy at 298.15 K (Hartree): -491.13017
Free energy at 298.15 K (Hartree): -491.174285
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1499.468523513
Atomization energy at 298.15 K (kcal/mol): -1507.3851770571
Atomization enthalpy at 298.15 K (kcal/mol): -1515.682101055
Atomization free energy at 298.15 K (kcal/mol): -1397.503331085