Molecule SMILES: c1cnon1
Rotational constants A, B, C (GHz): 10.52537, 9.76061, 5.06429
Dipole moment mu (Debye): 3.2148
Isotropic polarizability alpha (Bohr^3): 32.29
HOMO energy (Hartree): -0.3213
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 256.8034
Zero-point vibrational energy (Hartree): 0.045873
Internal energy at 0 K (Hartree): -262.017735
Internal energy at 298.15 K (Hartree): -262.014288
Enthalpy at 298.15 K (Hartree): -262.013344
Free energy at 298.15 K (Hartree): -262.043855
Heat capacity at 298.15 K (cal/mol K): 11.319
Atomization energy at 0 K (kcal/mol): -684.828182096
Atomization energy at 298.15 K (kcal/mol): -688.886282799
Atomization enthalpy at 298.15 K (kcal/mol): -692.441748793
Atomization free energy at 298.15 K (kcal/mol): -641.339925869