Molecule SMILES: CCCCCC(O)C#N
Rotational constants A, B, C (GHz): 4.90737, 0.50796, 0.47549
Dipole moment mu (Debye): 3.576
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2993
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 2304.6567
Zero-point vibrational energy (Hartree): 0.192312
Internal energy at 0 K (Hartree): -404.369516
Internal energy at 298.15 K (Hartree): -404.358463
Enthalpy at 298.15 K (Hartree): -404.357519
Free energy at 298.15 K (Hartree): -404.406848
Heat capacity at 298.15 K (cal/mol K): 38.715
Atomization energy at 0 K (kcal/mol): -2064.581793607
Atomization energy at 298.15 K (kcal/mol): -2077.1984895611
Atomization enthalpy at 298.15 K (kcal/mol): -2089.646385594
Atomization free energy at 298.15 K (kcal/mol): -1918.3885118411