Molecule SMILES: CCC(CC)CC#N
Rotational constants A, B, C (GHz): 3.10098, 1.18824, 0.98109
Dipole moment mu (Debye): 4.0674
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.3118
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.348
Electronic spatial extent r2 (Bohr^2): 1263.7282
Zero-point vibrational energy (Hartree): 0.187789
Internal energy at 0 K (Hartree): -329.157748
Internal energy at 298.15 K (Hartree): -329.147962
Enthalpy at 298.15 K (Hartree): -329.147018
Free energy at 298.15 K (Hartree): -329.192607
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1972.2193714061
Atomization energy at 298.15 K (kcal/mol): -1984.7425685191
Atomization enthalpy at 298.15 K (kcal/mol): -1996.598096056
Atomization free energy at 298.15 K (kcal/mol): -1833.8574019601