Molecule SMILES: C1CC1(C#N)NCC#N
Rotational constants A, B, C (GHz): 2.5654, 1.19021, 1.00988
Dipole moment mu (Debye): 3.411
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1203.0125
Zero-point vibrational energy (Hartree): 0.12414
Internal energy at 0 K (Hartree): -396.924089
Internal energy at 298.15 K (Hartree): -396.915186
Enthalpy at 298.15 K (Hartree): -396.914241
Free energy at 298.15 K (Hartree): -396.958541
Heat capacity at 298.15 K (cal/mol K): 32.023
Atomization energy at 0 K (kcal/mol): -1625.225092167
Atomization energy at 298.15 K (kcal/mol): -1633.858988498
Atomization enthalpy at 298.15 K (kcal/mol): -1642.748280992
Atomization free energy at 298.15 K (kcal/mol): -1516.977279631