Molecule SMILES: c1c(coc1N)N
Rotational constants A, B, C (GHz): 7.42232, 2.02384, 1.59668
Dipole moment mu (Debye): 2.4064
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 732.6467
Zero-point vibrational energy (Hartree): 0.103242
Internal energy at 0 K (Hartree): -340.652252
Internal energy at 298.15 K (Hartree): -340.645531
Enthalpy at 298.15 K (Hartree): -340.644587
Free energy at 298.15 K (Hartree): -340.682369
Heat capacity at 298.15 K (cal/mol K): 25.359
Atomization energy at 0 K (kcal/mol): -1274.611968525
Atomization energy at 298.15 K (kcal/mol): -1281.948176244
Atomization enthalpy at 298.15 K (kcal/mol): -1289.06036325
Atomization free energy at 298.15 K (kcal/mol): -1188.635705417