Molecule SMILES: CCCC(C)CC#N
Rotational constants A, B, C (GHz): 5.8093, 0.79285, 0.73778
Dipole moment mu (Debye): 4.1319
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.3119
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.3475
Electronic spatial extent r2 (Bohr^2): 1563.5097
Zero-point vibrational energy (Hartree): 0.187384
Internal energy at 0 K (Hartree): -329.160739
Internal energy at 298.15 K (Hartree): -329.150794
Enthalpy at 298.15 K (Hartree): -329.14985
Free energy at 298.15 K (Hartree): -329.196009
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1974.096250825
Atomization energy at 298.15 K (kcal/mol): -1986.5196740071
Atomization enthalpy at 298.15 K (kcal/mol): -1998.375201544
Atomization free energy at 298.15 K (kcal/mol): -1835.9921875781