Molecule SMILES: CC1(C#N)C2C3CN3C12
Rotational constants A, B, C (GHz): 3.86566, 1.30056, 1.1332
Dipole moment mu (Debye): 3.9863
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1079.7371
Zero-point vibrational energy (Hartree): 0.136083
Internal energy at 0 K (Hartree): -380.781811
Internal energy at 298.15 K (Hartree): -380.77401
Enthalpy at 298.15 K (Hartree): -380.773066
Free energy at 298.15 K (Hartree): -380.813917
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1684.548538009
Atomization energy at 298.15 K (kcal/mol): -1694.763129511
Atomization enthalpy at 298.15 K (kcal/mol): -1704.246045519
Atomization free energy at 298.15 K (kcal/mol): -1568.451215392