Molecule SMILES: CC(C)(C)CCC#N
Rotational constants A, B, C (GHz): 3.99485, 0.95705, 0.94176
Dipole moment mu (Debye): 4.3006
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.3109
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.3496
Electronic spatial extent r2 (Bohr^2): 1338.8243
Zero-point vibrational energy (Hartree): 0.186677
Internal energy at 0 K (Hartree): -329.16033
Internal energy at 298.15 K (Hartree): -329.150452
Enthalpy at 298.15 K (Hartree): -329.149508
Free energy at 298.15 K (Hartree): -329.194988
Heat capacity at 298.15 K (cal/mol K): 36.071
Atomization energy at 0 K (kcal/mol): -1973.839599644
Atomization energy at 298.15 K (kcal/mol): -1986.305065929
Atomization enthalpy at 298.15 K (kcal/mol): -1998.160593466
Atomization free energy at 298.15 K (kcal/mol): -1835.3515008891