Molecule SMILES: CC1(CN1)C1=CON=N1
Rotational constants A, B, C (GHz): 3.6829, 1.23609, 1.04357
Dipole moment mu (Debye): 3.75
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1135.7967
Zero-point vibrational energy (Hartree): 0.124239
Internal energy at 0 K (Hartree): -434.020012
Internal energy at 298.15 K (Hartree): -434.012162
Enthalpy at 298.15 K (Hartree): -434.011217
Free energy at 298.15 K (Hartree): -434.052892
Heat capacity at 298.15 K (cal/mol K): 29.221
Atomization energy at 0 K (kcal/mol): -1548.7417852111
Atomization energy at 298.15 K (kcal/mol): -1558.03582101
Atomization enthalpy at 298.15 K (kcal/mol): -1566.925113504
Atomization free energy at 298.15 K (kcal/mol): -1439.251504855