Molecule SMILES: C1C2C1C1(CN1)C1CN21
Rotational constants A, B, C (GHz): 2.82044, 1.77277, 1.38754
Dipole moment mu (Debye): 1.8926
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 982.2129
Zero-point vibrational energy (Hartree): 0.16192
Internal energy at 0 K (Hartree): -381.995414
Internal energy at 298.15 K (Hartree): -381.988389
Enthalpy at 298.15 K (Hartree): -381.987445
Free energy at 298.15 K (Hartree): -382.026582
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1818.243723022
Atomization energy at 298.15 K (kcal/mol): -1830.722366996
Atomization enthalpy at 298.15 K (kcal/mol): -1841.391275014
Atomization free energy at 298.15 K (kcal/mol): -1688.1868351911