Molecule SMILES: NC(=O)NC1CC1C=O
Rotational constants A, B, C (GHz): 2.5912, 1.05841, 0.88498
Dipole moment mu (Debye): 5.4641
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1333.496
Zero-point vibrational energy (Hartree): 0.135257
Internal energy at 0 K (Hartree): -455.176589
Internal energy at 298.15 K (Hartree): -455.16733
Enthalpy at 298.15 K (Hartree): -455.166386
Free energy at 298.15 K (Hartree): -455.212052
Heat capacity at 298.15 K (cal/mol K): 33.355
Atomization energy at 0 K (kcal/mol): -1658.923580485
Atomization energy at 298.15 K (kcal/mol): -1668.222008847
Atomization enthalpy at 298.15 K (kcal/mol): -1677.704924855
Atomization free energy at 298.15 K (kcal/mol): -1544.420758237