Molecule SMILES: CCNC(=O)C(=O)NC
Rotational constants A, B, C (GHz): 4.09443, 0.79658, 0.70297
Dipole moment mu (Debye): 0.1734
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1654.7993
Zero-point vibrational energy (Hartree): 0.158854
Internal energy at 0 K (Hartree): -456.422207
Internal energy at 298.15 K (Hartree): -456.411765
Enthalpy at 298.15 K (Hartree): -456.410821
Free energy at 298.15 K (Hartree): -456.459207
Heat capacity at 298.15 K (cal/mol K): 35.649
Atomization energy at 0 K (kcal/mol): -1812.7084661331
Atomization energy at 298.15 K (kcal/mol): -1823.041656836
Atomization enthalpy at 298.15 K (kcal/mol): -1833.710564854
Atomization free energy at 298.15 K (kcal/mol): -1685.799163446