Molecule SMILES: CCCCCC(N)C#N
Rotational constants A, B, C (GHz): 4.6371, 0.50977, 0.47397
Dipole moment mu (Debye): 4.9308
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 2327.8126
Zero-point vibrational energy (Hartree): 0.205119
Internal energy at 0 K (Hartree): -384.488766
Internal energy at 298.15 K (Hartree): -384.477593
Enthalpy at 298.15 K (Hartree): -384.476649
Free energy at 298.15 K (Hartree): -384.526088
Heat capacity at 298.15 K (cal/mol K): 39.5
Atomization energy at 0 K (kcal/mol): -2127.1413033621
Atomization energy at 298.15 K (kcal/mol): -2140.5712509801
Atomization enthalpy at 298.15 K (kcal/mol): -2153.612143018
Atomization free energy at 298.15 K (kcal/mol): -1974.2041823731