Molecule SMILES: NC1=CC(=N)OC1
Rotational constants A, B, C (GHz): 6.75586, 2.11611, 1.62973
Dipole moment mu (Debye): 5.2991
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 719.0217
Zero-point vibrational energy (Hartree): 0.103717
Internal energy at 0 K (Hartree): -340.662316
Internal energy at 298.15 K (Hartree): -340.65611
Enthalpy at 298.15 K (Hartree): -340.655166
Free energy at 298.15 K (Hartree): -340.692071
Heat capacity at 298.15 K (cal/mol K): 23.596
Atomization energy at 0 K (kcal/mol): -1280.927219101
Atomization energy at 298.15 K (kcal/mol): -1288.586593955
Atomization enthalpy at 298.15 K (kcal/mol): -1295.698780961
Atomization free energy at 298.15 K (kcal/mol): -1194.723797735