Molecule SMILES: NC1(CC1)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.18654, 1.7569, 1.1488
Dipole moment mu (Debye): 5.6575
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1087.7727
Zero-point vibrational energy (Hartree): 0.148189
Internal energy at 0 K (Hartree): -398.091447
Internal energy at 298.15 K (Hartree): -398.082658
Enthalpy at 298.15 K (Hartree): -398.081714
Free energy at 298.15 K (Hartree): -398.124808
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1729.9011234751
Atomization energy at 298.15 K (kcal/mol): -1740.38366132
Atomization enthalpy at 298.15 K (kcal/mol): -1750.459573333
Atomization free energy at 298.15 K (kcal/mol): -1607.597736848