Molecule SMILES: CCCCC(C)(N)C#N
Rotational constants A, B, C (GHz): 3.25555, 0.70918, 0.67255
Dipole moment mu (Debye): 3.0214
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1803.6418
Zero-point vibrational energy (Hartree): 0.204372
Internal energy at 0 K (Hartree): -384.494232
Internal energy at 298.15 K (Hartree): -384.483017
Enthalpy at 298.15 K (Hartree): -384.482073
Free energy at 298.15 K (Hartree): -384.530824
Heat capacity at 298.15 K (cal/mol K): 40.588
Atomization energy at 0 K (kcal/mol): -2130.5712675561
Atomization energy at 298.15 K (kcal/mol): -2143.9748597961
Atomization enthalpy at 298.15 K (kcal/mol): -2157.015751834
Atomization free energy at 298.15 K (kcal/mol): -1977.1760649971