Molecule SMILES: c1c(oc(=O)o1)N=CN
Rotational constants A, B, C (GHz): 6.6292, 0.84076, 0.75785
Dipole moment mu (Debye): 8.1052
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1391.0347
Zero-point vibrational energy (Hartree): 0.089482
Internal energy at 0 K (Hartree): -489.934535
Internal energy at 298.15 K (Hartree): -489.926754
Enthalpy at 298.15 K (Hartree): -489.925809
Free energy at 298.15 K (Hartree): -489.96726
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1371.041904064
Atomization energy at 298.15 K (kcal/mol): -1377.712952243
Atomization enthalpy at 298.15 K (kcal/mol): -1384.8232567221
Atomization free energy at 298.15 K (kcal/mol): -1281.306862046