Molecule SMILES: c1coc(c1OC=O)N
Rotational constants A, B, C (GHz): 3.38905, 1.13381, 0.88628
Dipole moment mu (Debye): 3.2631
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1223.1768
Zero-point vibrational energy (Hartree): 0.100406
Internal energy at 0 K (Hartree): -473.857668
Internal energy at 298.15 K (Hartree): -473.849405
Enthalpy at 298.15 K (Hartree): -473.848461
Free energy at 298.15 K (Hartree): -473.891583
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1471.411341105
Atomization energy at 298.15 K (kcal/mol): -1478.669110199
Atomization enthalpy at 298.15 K (kcal/mol): -1486.373038192
Atomization free energy at 298.15 K (kcal/mol): -1376.0456608301