Molecule SMILES: CC1(OCC11CO1)C#N
Rotational constants A, B, C (GHz): 2.25896, 1.54643, 1.38049
Dipole moment mu (Debye): 5.1312
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1026.7188
Zero-point vibrational energy (Hartree): 0.12222
Internal energy at 0 K (Hartree): -437.850371
Internal energy at 298.15 K (Hartree): -437.841848
Enthalpy at 298.15 K (Hartree): -437.840903
Free energy at 298.15 K (Hartree): -437.883617
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1603.1656407811
Atomization energy at 298.15 K (kcal/mol): -1612.0379905321
Atomization enthalpy at 298.15 K (kcal/mol): -1620.927283026
Atomization free energy at 298.15 K (kcal/mol): -1494.265218885