Molecule SMILES: NC(=O)C1CN1C=O
Rotational constants A, B, C (GHz): 4.25498, 1.50132, 1.26078
Dipole moment mu (Debye): 6.4559
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 937.414
Zero-point vibrational energy (Hartree): 0.10644
Internal energy at 0 K (Hartree): -415.881542
Internal energy at 298.15 K (Hartree): -415.873487
Enthalpy at 298.15 K (Hartree): -415.872543
Free energy at 298.15 K (Hartree): -415.914515
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1377.9696034241
Atomization energy at 298.15 K (kcal/mol): -1385.357266881
Atomization enthalpy at 298.15 K (kcal/mol): -1393.061822383
Atomization free energy at 298.15 K (kcal/mol): -1284.402363943