Molecule SMILES: CC(C)(C)CCCC#N
Rotational constants A, B, C (GHz): 3.69134, 0.62078, 0.60886
Dipole moment mu (Debye): 4.2372
Isotropic polarizability alpha (Bohr^3): 90.44
HOMO energy (Hartree): -0.3109
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 1940.229
Zero-point vibrational energy (Hartree): 0.215152
Internal energy at 0 K (Hartree): -368.448644
Internal energy at 298.15 K (Hartree): -368.437478
Enthalpy at 298.15 K (Hartree): -368.436534
Free energy at 298.15 K (Hartree): -368.48524
Heat capacity at 298.15 K (cal/mol K): 40.9
Atomization energy at 0 K (kcal/mol): -2250.5685586081
Atomization energy at 298.15 K (kcal/mol): -2264.8920790421
Atomization enthalpy at 298.15 K (kcal/mol): -2278.525967085
Atomization free energy at 298.15 K (kcal/mol): -2090.798492118