Molecule SMILES: CC1(CCC#N)CN1
Rotational constants A, B, C (GHz): 4.92013, 0.99475, 0.92712
Dipole moment mu (Debye): 5.305
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1262.3914
Zero-point vibrational energy (Hartree): 0.153708
Internal energy at 0 K (Hartree): -343.982104
Internal energy at 298.15 K (Hartree): -343.973447
Enthalpy at 298.15 K (Hartree): -343.972503
Free energy at 298.15 K (Hartree): -344.015818
Heat capacity at 298.15 K (cal/mol K): 31.218
Atomization energy at 0 K (kcal/mol): -1713.73962918
Atomization energy at 298.15 K (kcal/mol): -1724.3049982131
Atomization enthalpy at 298.15 K (kcal/mol): -1734.381537735
Atomization free energy at 298.15 K (kcal/mol): -1594.4074976681