Molecule SMILES: CNc1c(nno1)O
Rotational constants A, B, C (GHz): 3.59041, 1.87243, 1.24542
Dipole moment mu (Debye): 4.1478
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 907.925
Zero-point vibrational energy (Hartree): 0.094366
Internal energy at 0 K (Hartree): -431.884378
Internal energy at 298.15 K (Hartree): -431.876423
Enthalpy at 298.15 K (Hartree): -431.875478
Free energy at 298.15 K (Hartree): -431.916999
Heat capacity at 298.15 K (cal/mol K): 27.488
Atomization energy at 0 K (kcal/mol): -1231.145047604
Atomization energy at 298.15 K (kcal/mol): -1237.706281708
Atomization enthalpy at 298.15 K (kcal/mol): -1244.817213696
Atomization free energy at 298.15 K (kcal/mol): -1143.734298922