Molecule SMILES: CC1(CCCC1)C#N
Rotational constants A, B, C (GHz): 2.69195, 1.90634, 1.6065
Dipole moment mu (Debye): 3.9309
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.3067
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.3465
Electronic spatial extent r2 (Bohr^2): 924.4715
Zero-point vibrational energy (Hartree): 0.166976
Internal energy at 0 K (Hartree): -327.968224
Internal energy at 298.15 K (Hartree): -327.960074
Enthalpy at 298.15 K (Hartree): -327.95913
Free energy at 298.15 K (Hartree): -328.000763
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1853.6339756041
Atomization energy at 298.15 K (kcal/mol): -1865.4066719531
Atomization enthalpy at 298.15 K (kcal/mol): -1876.07620748
Atomization free energy at 298.15 K (kcal/mol): -1727.1871470501