Molecule SMILES: NC(=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.66876, 2.32345, 1.37262
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 860.0802
Zero-point vibrational energy (Hartree): 0.107345
Internal energy at 0 K (Hartree): -415.881743
Internal energy at 298.15 K (Hartree): -415.874201
Enthalpy at 298.15 K (Hartree): -415.873256
Free energy at 298.15 K (Hartree): -415.913592
Heat capacity at 298.15 K (cal/mol K): 27.691
Atomization energy at 0 K (kcal/mol): -1378.095732733
Atomization energy at 298.15 K (kcal/mol): -1385.805308307
Atomization enthalpy at 298.15 K (kcal/mol): -1393.5092363
Atomization free energy at 298.15 K (kcal/mol): -1283.823173136