Molecule SMILES: CC(CCCC#N)C#N
Rotational constants A, B, C (GHz): 4.93903, 0.5673, 0.52442
Dipole moment mu (Debye): 0.8528
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.3235
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1992.8509
Zero-point vibrational energy (Hartree): 0.158421
Internal energy at 0 K (Hartree): -382.1123
Internal energy at 298.15 K (Hartree): -382.102091
Enthalpy at 298.15 K (Hartree): -382.101147
Free energy at 298.15 K (Hartree): -382.148717
Heat capacity at 298.15 K (cal/mol K): 35.298
Atomization energy at 0 K (kcal/mol): -1891.5907399961
Atomization energy at 298.15 K (kcal/mol): -1902.0713953141
Atomization enthalpy at 298.15 K (kcal/mol): -1912.740303332
Atomization free energy at 298.15 K (kcal/mol): -1764.8276469061