Molecule SMILES: Cc1ncno1
Rotational constants A, B, C (GHz): 9.67338, 3.72795, 2.73673
Dipole moment mu (Debye): 1.8949
Isotropic polarizability alpha (Bohr^3): 43.55
HOMO energy (Hartree): -0.2874
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 457.4821
Zero-point vibrational energy (Hartree): 0.074104
Internal energy at 0 K (Hartree): -301.359287
Internal energy at 298.15 K (Hartree): -301.354167
Enthalpy at 298.15 K (Hartree): -301.353223
Free energy at 298.15 K (Hartree): -301.388116
Heat capacity at 298.15 K (cal/mol K): 17.122
Atomization energy at 0 K (kcal/mol): -994.964465202
Atomization energy at 298.15 K (kcal/mol): -1000.639029089
Atomization enthalpy at 298.15 K (kcal/mol): -1005.972855589
Atomization free energy at 298.15 K (kcal/mol): -930.678050679