Molecule SMILES: CC(C)CC#N
Rotational constants A, B, C (GHz): 7.32032, 2.08565, 1.74516
Dipole moment mu (Debye): 3.9826
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.3161
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3507
Electronic spatial extent r2 (Bohr^2): 713.1432
Zero-point vibrational energy (Hartree): 0.130632
Internal energy at 0 K (Hartree): -250.585183
Internal energy at 298.15 K (Hartree): -250.578
Enthalpy at 298.15 K (Hartree): -250.577056
Free energy at 298.15 K (Hartree): -250.615918
Heat capacity at 298.15 K (cal/mol K): 25.297
Atomization energy at 0 K (kcal/mol): -1421.311022545
Atomization energy at 298.15 K (kcal/mol): -1430.135054103
Atomization enthalpy at 298.15 K (kcal/mol): -1438.433860628
Atomization free energy at 298.15 K (kcal/mol): -1325.357366337