Molecule SMILES: CN1CC1(CCO)C#N
Rotational constants A, B, C (GHz): 1.91095, 1.28786, 0.90241
Dipole moment mu (Debye): 3.9574
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1337.9482
Zero-point vibrational energy (Hartree): 0.157399
Internal energy at 0 K (Hartree): -419.178714
Internal energy at 298.15 K (Hartree): -419.168701
Enthalpy at 298.15 K (Hartree): -419.167757
Free energy at 298.15 K (Hartree): -419.213926
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -1796.5902699591
Atomization energy at 298.15 K (kcal/mol): -1807.1932895321
Atomization enthalpy at 298.15 K (kcal/mol): -1817.86219755
Atomization free energy at 298.15 K (kcal/mol): -1668.8150048521