Molecule SMILES: N=C1NC(=O)CNC1=O
Rotational constants A, B, C (GHz): 3.00171, 1.46189, 0.9891
Dipole moment mu (Debye): 2.861
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1094.3859
Zero-point vibrational energy (Hartree): 0.103068
Internal energy at 0 K (Hartree): -470.075671
Internal energy at 298.15 K (Hartree): -470.067887
Enthalpy at 298.15 K (Hartree): -470.066943
Free energy at 298.15 K (Hartree): -470.109501
Heat capacity at 298.15 K (cal/mol K): 28.039
Atomization energy at 0 K (kcal/mol): -1447.335075793
Atomization energy at 298.15 K (kcal/mol): -1454.892794189
Atomization enthalpy at 298.15 K (kcal/mol): -1462.596722182
Atomization free energy at 298.15 K (kcal/mol): -1351.555867087