Molecule SMILES: CCCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.95428, 1.39097, 1.06592
Dipole moment mu (Debye): 4.8491
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1153.1329
Zero-point vibrational energy (Hartree): 0.153624
Internal energy at 0 K (Hartree): -343.977421
Internal energy at 298.15 K (Hartree): -343.968737
Enthalpy at 298.15 K (Hartree): -343.967793
Free energy at 298.15 K (Hartree): -344.010951
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1710.801004533
Atomization energy at 298.15 K (kcal/mol): -1721.349430823
Atomization enthalpy at 298.15 K (kcal/mol): -1731.425970345
Atomization free energy at 298.15 K (kcal/mol): -1591.353411365