Molecule SMILES: C1COc2c1n[nH]c2N
Rotational constants A, B, C (GHz): 3.19972, 1.57573, 1.07811
Dipole moment mu (Debye): 1.5809
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1068.9453
Zero-point vibrational energy (Hartree): 0.127592
Internal energy at 0 K (Hartree): -434.067211
Internal energy at 298.15 K (Hartree): -434.059415
Enthalpy at 298.15 K (Hartree): -434.05847
Free energy at 298.15 K (Hartree): -434.099933
Heat capacity at 298.15 K (cal/mol K): 28.878
Atomization energy at 0 K (kcal/mol): -1578.359582502
Atomization energy at 298.15 K (kcal/mol): -1587.687503787
Atomization enthalpy at 298.15 K (kcal/mol): -1596.576796281
Atomization free energy at 298.15 K (kcal/mol): -1468.770155724