Molecule SMILES: CC(C#N)C1CCO1
Rotational constants A, B, C (GHz): 2.93251, 1.81281, 1.40463
Dipole moment mu (Debye): 3.8021
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 941.9132
Zero-point vibrational energy (Hartree): 0.14216
Internal energy at 0 K (Hartree): -363.862635
Internal energy at 298.15 K (Hartree): -363.854442
Enthalpy at 298.15 K (Hartree): -363.853498
Free energy at 298.15 K (Hartree): -363.895719
Heat capacity at 298.15 K (cal/mol K): 29.059
Atomization energy at 0 K (kcal/mol): -1651.042694954
Atomization energy at 298.15 K (kcal/mol): -1661.010675419
Atomization enthalpy at 298.15 K (kcal/mol): -1670.494218936
Atomization free energy at 298.15 K (kcal/mol): -1538.052796905