Molecule SMILES: N=C1NC(=O)NC1C=O
Rotational constants A, B, C (GHz): 2.25705, 1.662, 1.0564
Dipole moment mu (Debye): 2.4415
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1072.8566
Zero-point vibrational energy (Hartree): 0.101976
Internal energy at 0 K (Hartree): -470.072579
Internal energy at 298.15 K (Hartree): -470.064754
Enthalpy at 298.15 K (Hartree): -470.063809
Free energy at 298.15 K (Hartree): -470.105503
Heat capacity at 298.15 K (cal/mol K): 28.493
Atomization energy at 0 K (kcal/mol): -1445.394817965
Atomization energy at 298.15 K (kcal/mol): -1452.926808492
Atomization enthalpy at 298.15 K (kcal/mol): -1460.630108976
Atomization free energy at 298.15 K (kcal/mol): -1349.047086105