Molecule SMILES: c1c2c(co1)ocn2
Rotational constants A, B, C (GHz): 5.60819, 2.2453, 1.60337
Dipole moment mu (Debye): 1.026
Isotropic polarizability alpha (Bohr^3): 57.28
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 701.1534
Zero-point vibrational energy (Hartree): 0.075427
Internal energy at 0 K (Hartree): -397.415251
Internal energy at 298.15 K (Hartree): -397.41023
Enthalpy at 298.15 K (Hartree): -397.409286
Free energy at 298.15 K (Hartree): -397.444275
Heat capacity at 298.15 K (cal/mol K): 19.772
Atomization energy at 0 K (kcal/mol): -1234.6572154771
Atomization energy at 298.15 K (kcal/mol): -1241.283710517
Atomization enthalpy at 298.15 K (kcal/mol): -1247.209278004
Atomization free energy at 298.15 K (kcal/mol): -1158.976492532