Molecule SMILES: CN=c1c(=O)onco1
Rotational constants A, B, C (GHz): 2.77263, 1.59165, 1.0175
Dipole moment mu (Debye): 4.8762
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1080.9458
Zero-point vibrational energy (Hartree): 0.087605
Internal energy at 0 K (Hartree): -489.863637
Internal energy at 298.15 K (Hartree): -489.85559
Enthalpy at 298.15 K (Hartree): -489.854646
Free energy at 298.15 K (Hartree): -489.897409
Heat capacity at 298.15 K (cal/mol K): 27.71
Atomization energy at 0 K (kcal/mol): -1326.552770982
Atomization energy at 298.15 K (kcal/mol): -1333.056901767
Atomization enthalpy at 298.15 K (kcal/mol): -1340.167833755
Atomization free energy at 298.15 K (kcal/mol): -1237.474730887