Molecule SMILES: CC1CCCC(O1)C#N
Rotational constants A, B, C (GHz): 2.28966, 1.4262, 1.12184
Dipole moment mu (Debye): 3.5796
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1182.3568
Zero-point vibrational energy (Hartree): 0.172132
Internal energy at 0 K (Hartree): -403.182675
Internal energy at 298.15 K (Hartree): -403.174013
Enthalpy at 298.15 K (Hartree): -403.173069
Free energy at 298.15 K (Hartree): -403.215845
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1947.6800044521
Atomization energy at 298.15 K (kcal/mol): -1960.0199689371
Atomization enthalpy at 298.15 K (kcal/mol): -1971.28187296
Atomization free energy at 298.15 K (kcal/mol): -1812.2459920001