Molecule SMILES: CN1Cc2c(non2)C1
Rotational constants A, B, C (GHz): 4.77104, 1.24997, 1.01561
Dipole moment mu (Debye): 4.4051
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1124.1133
Zero-point vibrational energy (Hartree): 0.125551
Internal energy at 0 K (Hartree): -434.010527
Internal energy at 298.15 K (Hartree): -434.003287
Enthalpy at 298.15 K (Hartree): -434.002343
Free energy at 298.15 K (Hartree): -434.042249
Heat capacity at 298.15 K (cal/mol K): 27.456
Atomization energy at 0 K (kcal/mol): -1542.789862346
Atomization energy at 298.15 K (kcal/mol): -1552.466678635
Atomization enthalpy at 298.15 K (kcal/mol): -1561.356598638
Atomization free energy at 298.15 K (kcal/mol): -1432.572926568