Molecule SMILES: C1CC1C(C#N)(C#N)N
Rotational constants A, B, C (GHz): 2.04491, 1.47064, 1.2603
Dipole moment mu (Debye): 5.2471
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1094.1068
Zero-point vibrational energy (Hartree): 0.123655
Internal energy at 0 K (Hartree): -396.917843
Internal energy at 298.15 K (Hartree): -396.908685
Enthalpy at 298.15 K (Hartree): -396.907741
Free energy at 298.15 K (Hartree): -396.951781
Heat capacity at 298.15 K (cal/mol K): 33.105
Atomization energy at 0 K (kcal/mol): -1621.305670953
Atomization energy at 298.15 K (kcal/mol): -1629.779552489
Atomization enthalpy at 298.15 K (kcal/mol): -1638.669472492
Atomization free energy at 298.15 K (kcal/mol): -1512.735318791