Molecule SMILES: c1ncon1
Rotational constants A, B, C (GHz): 10.39572, 10.14933, 5.13552
Dipole moment mu (Debye): 1.126
Isotropic polarizability alpha (Bohr^3): 31.56
HOMO energy (Hartree): -0.3054
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 253.56
Zero-point vibrational energy (Hartree): 0.046608
Internal energy at 0 K (Hartree): -262.056533
Internal energy at 298.15 K (Hartree): -262.053124
Enthalpy at 298.15 K (Hartree): -262.05218
Free energy at 298.15 K (Hartree): -262.082625
Heat capacity at 298.15 K (cal/mol K): 11.003
Atomization energy at 0 K (kcal/mol): -709.174276278
Atomization energy at 298.15 K (kcal/mol): -713.256222323
Atomization enthalpy at 298.15 K (kcal/mol): -716.811688317
Atomization free energy at 298.15 K (kcal/mol): -665.668449799