Molecule SMILES: N=C1CN=CNC(=O)O1
Rotational constants A, B, C (GHz): 2.43719, 1.81637, 1.11847
Dipole moment mu (Debye): 2.6953
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1016.5567
Zero-point vibrational energy (Hartree): 0.102933
Internal energy at 0 K (Hartree): -470.049854
Internal energy at 298.15 K (Hartree): -470.042422
Enthalpy at 298.15 K (Hartree): -470.041477
Free energy at 298.15 K (Hartree): -470.082523
Heat capacity at 298.15 K (cal/mol K): 27.181
Atomization energy at 0 K (kcal/mol): -1431.13467594
Atomization energy at 298.15 K (kcal/mol): -1438.913277504
Atomization enthalpy at 298.15 K (kcal/mol): -1446.616577988
Atomization free energy at 298.15 K (kcal/mol): -1334.626929285