Molecule SMILES: CCC1(CN1)C(N)C#N
Rotational constants A, B, C (GHz): 1.88743, 1.67984, 1.03608
Dipole moment mu (Debye): 3.3006
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1207.6678
Zero-point vibrational energy (Hartree): 0.171354
Internal energy at 0 K (Hartree): -399.3109
Internal energy at 298.15 K (Hartree): -399.301159
Enthalpy at 298.15 K (Hartree): -399.300215
Free energy at 298.15 K (Hartree): -399.345569
Heat capacity at 298.15 K (cal/mol K): 36.094
Atomization energy at 0 K (kcal/mol): -1867.267236138
Atomization energy at 298.15 K (kcal/mol): -1878.929490903
Atomization enthalpy at 298.15 K (kcal/mol): -1890.191394926
Atomization free energy at 298.15 K (kcal/mol): -1732.4136695111