Molecule SMILES: c1c2cocc2cnn1
Rotational constants A, B, C (GHz): 4.22148, 1.60882, 1.16488
Dipole moment mu (Debye): 4.3356
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 943.6258
Zero-point vibrational energy (Hartree): 0.092664
Internal energy at 0 K (Hartree): -415.623894
Internal energy at 298.15 K (Hartree): -415.617997
Enthalpy at 298.15 K (Hartree): -415.617053
Free energy at 298.15 K (Hartree): -415.654137
Heat capacity at 298.15 K (cal/mol K): 23.387
Atomization energy at 0 K (kcal/mol): -1449.463586321
Atomization energy at 298.15 K (kcal/mol): -1457.3181164741
Atomization enthalpy at 298.15 K (kcal/mol): -1464.429048462
Atomization free energy at 298.15 K (kcal/mol): -1358.6831143091