Molecule SMILES: CNC(=O)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.70628, 0.86208, 0.73199
Dipole moment mu (Debye): 3.4678
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1469.5535
Zero-point vibrational energy (Hartree): 0.111894
Internal energy at 0 K (Hartree): -491.166308
Internal energy at 298.15 K (Hartree): -491.156911
Enthalpy at 298.15 K (Hartree): -491.155966
Free energy at 298.15 K (Hartree): -491.201616
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1516.1389276071
Atomization energy at 298.15 K (kcal/mol): -1523.57302673
Atomization enthalpy at 298.15 K (kcal/mol): -1531.869323219
Atomization free energy at 298.15 K (kcal/mol): -1414.653779564