Molecule SMILES: c1coc(=O)n1C(=O)N
Rotational constants A, B, C (GHz): 3.01442, 1.64095, 1.06254
Dipole moment mu (Debye): 0.9151
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1016.5932
Zero-point vibrational energy (Hartree): 0.09049
Internal energy at 0 K (Hartree): -489.979038
Internal energy at 298.15 K (Hartree): -489.971664
Enthalpy at 298.15 K (Hartree): -489.97072
Free energy at 298.15 K (Hartree): -490.011164
Heat capacity at 298.15 K (cal/mol K): 27.465
Atomization energy at 0 K (kcal/mol): -1398.967937091
Atomization energy at 298.15 K (kcal/mol): -1405.894381433
Atomization enthalpy at 298.15 K (kcal/mol): -1413.005313421
Atomization free energy at 298.15 K (kcal/mol): -1308.857017182