Molecule SMILES: CCC(C)(CC)C#N
Rotational constants A, B, C (GHz): 2.58994, 1.56041, 1.27373
Dipole moment mu (Debye): 3.8495
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.3101
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.3534
Electronic spatial extent r2 (Bohr^2): 1103.718
Zero-point vibrational energy (Hartree): 0.187084
Internal energy at 0 K (Hartree): -329.160214
Internal energy at 298.15 K (Hartree): -329.150269
Enthalpy at 298.15 K (Hartree): -329.149324
Free energy at 298.15 K (Hartree): -329.1944
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -1973.7668086
Atomization energy at 298.15 K (kcal/mol): -1986.1902317821
Atomization enthalpy at 298.15 K (kcal/mol): -1998.04513181
Atomization free energy at 298.15 K (kcal/mol): -1834.982525597