Molecule SMILES: CCC(C)CCC#N
Rotational constants A, B, C (GHz): 5.49554, 0.77384, 0.71228
Dipole moment mu (Debye): 4.2918
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.3105
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 1598.9655
Zero-point vibrational energy (Hartree): 0.187391
Internal energy at 0 K (Hartree): -329.158997
Internal energy at 298.15 K (Hartree): -329.149012
Enthalpy at 298.15 K (Hartree): -329.148068
Free energy at 298.15 K (Hartree): -329.194527
Heat capacity at 298.15 K (cal/mol K): 35.137
Atomization energy at 0 K (kcal/mol): -1973.003130147
Atomization energy at 298.15 K (kcal/mol): -1985.4014529691
Atomization enthalpy at 298.15 K (kcal/mol): -1997.256980506
Atomization free energy at 298.15 K (kcal/mol): -1835.0622192401