Molecule SMILES: CCCCCC#N
Rotational constants A, B, C (GHz): 13.80667, 0.81243, 0.78586
Dipole moment mu (Debye): 4.2049
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.3144
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3523
Electronic spatial extent r2 (Bohr^2): 1423.1874
Zero-point vibrational energy (Hartree): 0.159492
Internal energy at 0 K (Hartree): -289.872162
Internal energy at 298.15 K (Hartree): -289.863554
Enthalpy at 298.15 K (Hartree): -289.86261
Free energy at 298.15 K (Hartree): -289.905678
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1697.202256994
Atomization energy at 298.15 K (kcal/mol): -1707.7983739681
Atomization enthalpy at 298.15 K (kcal/mol): -1717.875540999
Atomization free energy at 298.15 K (kcal/mol): -1580.4956231381