Molecule SMILES: CC1OC1CC(N)C#N
Rotational constants A, B, C (GHz): 3.48391, 0.82473, 0.7222
Dipole moment mu (Debye): 2.7692
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1565.8211
Zero-point vibrational energy (Hartree): 0.158032
Internal energy at 0 K (Hartree): -419.194851
Internal energy at 298.15 K (Hartree): -419.184844
Enthalpy at 298.15 K (Hartree): -419.1839
Free energy at 298.15 K (Hartree): -419.230638
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1806.7163826921
Atomization energy at 298.15 K (kcal/mol): -1817.323167319
Atomization enthalpy at 298.15 K (kcal/mol): -1827.992075337
Atomization free energy at 298.15 K (kcal/mol): -1679.3019352601