Molecule SMILES: CCC1OC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.33426, 1.48078, 1.10047
Dipole moment mu (Debye): 4.589
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1154.2297
Zero-point vibrational energy (Hartree): 0.147271
Internal energy at 0 K (Hartree): -401.921524
Internal energy at 298.15 K (Hartree): -401.913006
Enthalpy at 298.15 K (Hartree): -401.912062
Free energy at 298.15 K (Hartree): -401.954989
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1784.148021507
Atomization energy at 298.15 K (kcal/mol): -1794.8012418
Atomization enthalpy at 298.15 K (kcal/mol): -1804.877153813
Atomization free energy at 298.15 K (kcal/mol): -1662.270085982