Molecule SMILES: CN1CC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.92057, 1.80642, 1.2562
Dipole moment mu (Debye): 2.4525
Isotropic polarizability alpha (Bohr^3): 59.66
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 903.7057
Zero-point vibrational energy (Hartree): 0.108474
Internal energy at 0 K (Hartree): -415.948845
Internal energy at 298.15 K (Hartree): -415.941417
Enthalpy at 298.15 K (Hartree): -415.940473
Free energy at 298.15 K (Hartree): -415.980929
Heat capacity at 298.15 K (cal/mol K): 26.202
Atomization energy at 0 K (kcal/mol): -1420.202841651
Atomization energy at 298.15 K (kcal/mol): -1427.983953251
Atomization enthalpy at 298.15 K (kcal/mol): -1435.688508753
Atomization free energy at 298.15 K (kcal/mol): -1326.077746669