Molecule SMILES: NC(=O)C1NC11COC1
Rotational constants A, B, C (GHz): 3.51889, 1.07768, 0.98991
Dipole moment mu (Debye): 5.1342
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1224.9902
Zero-point vibrational energy (Hartree): 0.135769
Internal energy at 0 K (Hartree): -455.119101
Internal energy at 298.15 K (Hartree): -455.110411
Enthalpy at 298.15 K (Hartree): -455.109467
Free energy at 298.15 K (Hartree): -455.153074
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1622.849343093
Atomization energy at 298.15 K (kcal/mol): -1632.504824076
Atomization enthalpy at 298.15 K (kcal/mol): -1641.987740084
Atomization free energy at 298.15 K (kcal/mol): -1507.411532435