Molecule SMILES: CC1CN(CC#N)C=N1
Rotational constants A, B, C (GHz): 3.03463, 1.08995, 0.96796
Dipole moment mu (Debye): 3.4382
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1274.8986
Zero-point vibrational energy (Hartree): 0.148708
Internal energy at 0 K (Hartree): -398.151109
Internal energy at 298.15 K (Hartree): -398.142345
Enthalpy at 298.15 K (Hartree): -398.141401
Free energy at 298.15 K (Hartree): -398.185422
Heat capacity at 298.15 K (cal/mol K): 31.535
Atomization energy at 0 K (kcal/mol): -1767.3395654331
Atomization energy at 298.15 K (kcal/mol): -1777.837791003
Atomization enthalpy at 298.15 K (kcal/mol): -1787.913703016
Atomization free energy at 298.15 K (kcal/mol): -1645.6335673741