Molecule SMILES: N=C1CC(=O)CN1C=O
Rotational constants A, B, C (GHz): 3.53228, 1.22637, 0.92072
Dipole moment mu (Debye): 2.646
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1174.6094
Zero-point vibrational energy (Hartree): 0.112551
Internal energy at 0 K (Hartree): -454.002872
Internal energy at 298.15 K (Hartree): -453.994837
Enthalpy at 298.15 K (Hartree): -453.993893
Free energy at 298.15 K (Hartree): -454.036495
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1550.2572194461
Atomization energy at 298.15 K (kcal/mol): -1558.546613336
Atomization enthalpy at 298.15 K (kcal/mol): -1566.843537334
Atomization free energy at 298.15 K (kcal/mol): -1447.97074241