Molecule SMILES: CCCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.46874, 0.6627, 0.59237
Dipole moment mu (Debye): 4.1943
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1929.91
Zero-point vibrational energy (Hartree): 0.193529
Internal energy at 0 K (Hartree): -367.229566
Internal energy at 298.15 K (Hartree): -367.219327
Enthalpy at 298.15 K (Hartree): -367.218383
Free energy at 298.15 K (Hartree): -367.266039
Heat capacity at 298.15 K (cal/mol K): 36.686
Atomization energy at 0 K (kcal/mol): -2113.43776182
Atomization energy at 298.15 K (kcal/mol): -2126.5658776091
Atomization enthalpy at 298.15 K (kcal/mol): -2139.013773642
Atomization free energy at 298.15 K (kcal/mol): -1966.9614734951