Molecule SMILES: CCCCC(NC)C#N
Rotational constants A, B, C (GHz): 2.39154, 0.75867, 0.60008
Dipole moment mu (Debye): 4.9373
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1901.2947
Zero-point vibrational energy (Hartree): 0.204365
Internal energy at 0 K (Hartree): -384.47833
Internal energy at 298.15 K (Hartree): -384.466935
Enthalpy at 298.15 K (Hartree): -384.465991
Free energy at 298.15 K (Hartree): -384.516156
Heat capacity at 298.15 K (cal/mol K): 39.66
Atomization energy at 0 K (kcal/mol): -2120.5926194381
Atomization energy at 298.15 K (kcal/mol): -2133.883260058
Atomization enthalpy at 298.15 K (kcal/mol): -2146.924152096
Atomization free energy at 298.15 K (kcal/mol): -1967.9717629851