Molecule SMILES: CCc1ncno1
Rotational constants A, B, C (GHz): 7.18421, 2.00323, 1.72739
Dipole moment mu (Debye): 1.9727
Isotropic polarizability alpha (Bohr^3): 54.73
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 724.09
Zero-point vibrational energy (Hartree): 0.1029
Internal energy at 0 K (Hartree): -340.647224
Internal energy at 298.15 K (Hartree): -340.640879
Enthalpy at 298.15 K (Hartree): -340.639935
Free energy at 298.15 K (Hartree): -340.678449
Heat capacity at 298.15 K (cal/mol K): 21.87
Atomization energy at 0 K (kcal/mol): -1271.456853273
Atomization energy at 298.15 K (kcal/mol): -1279.029004376
Atomization enthalpy at 298.15 K (kcal/mol): -1286.141191382
Atomization free energy at 298.15 K (kcal/mol): -1186.175870137