Molecule SMILES: N=C1NCC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.02338, 1.47745, 1.0038
Dipole moment mu (Debye): 2.0988
Isotropic polarizability alpha (Bohr^3): 66.35
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1083.515
Zero-point vibrational energy (Hartree): 0.103644
Internal energy at 0 K (Hartree): -470.082286
Internal energy at 298.15 K (Hartree): -470.074764
Enthalpy at 298.15 K (Hartree): -470.073819
Free energy at 298.15 K (Hartree): -470.114832
Heat capacity at 298.15 K (cal/mol K): 27.748
Atomization energy at 0 K (kcal/mol): -1451.486047828
Atomization energy at 298.15 K (kcal/mol): -1459.208173582
Atomization enthalpy at 298.15 K (kcal/mol): -1466.911474066
Atomization free energy at 298.15 K (kcal/mol): -1354.901117566