Molecule SMILES: CCC1(NC1C#N)C#N
Rotational constants A, B, C (GHz): 2.44448, 1.22265, 0.95852
Dipole moment mu (Debye): 1.5273
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2988
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1236.2154
Zero-point vibrational energy (Hartree): 0.123715
Internal energy at 0 K (Hartree): -396.930214
Internal energy at 298.15 K (Hartree): -396.921112
Enthalpy at 298.15 K (Hartree): -396.920168
Free energy at 298.15 K (Hartree): -396.964452
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1629.068584792
Atomization energy at 298.15 K (kcal/mol): -1637.577606832
Atomization enthalpy at 298.15 K (kcal/mol): -1646.467526835
Atomization free energy at 298.15 K (kcal/mol): -1520.68648533