Molecule SMILES: CC(C)(C)CC#N
Rotational constants A, B, C (GHz): 4.30148, 1.69852, 1.68386
Dipole moment mu (Debye): 3.9293
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.3136
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 854.0061
Zero-point vibrational energy (Hartree): 0.158246
Internal energy at 0 K (Hartree): -289.875063
Internal energy at 298.15 K (Hartree): -289.866599
Enthalpy at 298.15 K (Hartree): -289.865655
Free energy at 298.15 K (Hartree): -289.907126
Heat capacity at 298.15 K (cal/mol K): 31.164
Atomization energy at 0 K (kcal/mol): -1699.022660603
Atomization energy at 298.15 K (kcal/mol): -1709.7091388731
Atomization enthalpy at 298.15 K (kcal/mol): -1719.786305904
Atomization free energy at 298.15 K (kcal/mol): -1581.40425617