Molecule SMILES: CCC1OCC1(N)C#N
Rotational constants A, B, C (GHz): 2.64328, 1.09289, 1.02865
Dipole moment mu (Debye): 3.3004
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1286.1631
Zero-point vibrational energy (Hartree): 0.158446
Internal energy at 0 K (Hartree): -419.195045
Internal energy at 298.15 K (Hartree): -419.185343
Enthalpy at 298.15 K (Hartree): -419.184399
Free energy at 298.15 K (Hartree): -419.230088
Heat capacity at 298.15 K (cal/mol K): 34.928
Atomization energy at 0 K (kcal/mol): -1806.8381194381
Atomization energy at 298.15 K (kcal/mol): -1817.63629431
Atomization enthalpy at 298.15 K (kcal/mol): -1828.305202328
Atomization free energy at 298.15 K (kcal/mol): -1678.9568053101