Molecule SMILES: CNc1cocc1NC
Rotational constants A, B, C (GHz): 2.56709, 1.26543, 0.85956
Dipole moment mu (Debye): 2.636
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.1867
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1354.8428
Zero-point vibrational energy (Hartree): 0.159752
Internal energy at 0 K (Hartree): -419.207119
Internal energy at 298.15 K (Hartree): -419.197688
Enthalpy at 298.15 K (Hartree): -419.196744
Free energy at 298.15 K (Hartree): -419.241872
Heat capacity at 298.15 K (cal/mol K): 34.435
Atomization energy at 0 K (kcal/mol): -1814.414663104
Atomization energy at 298.15 K (kcal/mol): -1825.382892915
Atomization enthalpy at 298.15 K (kcal/mol): -1836.051800933
Atomization free energy at 298.15 K (kcal/mol): -1686.351371366