Molecule SMILES: CNC(=O)NC=O
Rotational constants A, B, C (GHz): 8.178, 1.49631, 1.28869
Dipole moment mu (Debye): 6.333
Isotropic polarizability alpha (Bohr^3): 53.67
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 884.9329
Zero-point vibrational energy (Hartree): 0.101046
Internal energy at 0 K (Hartree): -377.82658
Internal energy at 298.15 K (Hartree): -377.818602
Enthalpy at 298.15 K (Hartree): -377.817658
Free energy at 298.15 K (Hartree): -377.859713
Heat capacity at 298.15 K (cal/mol K): 26.01
Atomization energy at 0 K (kcal/mol): -1247.328504714
Atomization energy at 298.15 K (kcal/mol): -1253.875306111
Atomization enthalpy at 298.15 K (kcal/mol): -1260.987493117
Atomization free energy at 298.15 K (kcal/mol): -1162.988785078