Molecule SMILES: CNc1cocc1N
Rotational constants A, B, C (GHz): 3.24116, 1.87391, 1.2021
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 974.4859
Zero-point vibrational energy (Hartree): 0.13206
Internal energy at 0 K (Hartree): -379.928422
Internal energy at 298.15 K (Hartree): -379.920556
Enthalpy at 298.15 K (Hartree): -379.919612
Free energy at 298.15 K (Hartree): -379.960505
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1543.720458193
Atomization energy at 298.15 K (kcal/mol): -1553.004453848
Atomization enthalpy at 298.15 K (kcal/mol): -1561.89500136
Atomization free energy at 298.15 K (kcal/mol): -1436.479797602