Molecule SMILES: CC(OC1CC1)C1CN1
Rotational constants A, B, C (GHz): 3.02068, 1.02276, 0.85731
Dipole moment mu (Debye): 2.5836
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1432.268
Zero-point vibrational energy (Hartree): 0.193456
Internal energy at 0 K (Hartree): -404.296342
Internal energy at 298.15 K (Hartree): -404.28675
Enthalpy at 298.15 K (Hartree): -404.285806
Free energy at 298.15 K (Hartree): -404.331574
Heat capacity at 298.15 K (cal/mol K): 35.742
Atomization energy at 0 K (kcal/mol): -2018.664450041
Atomization energy at 298.15 K (kcal/mol): -2032.197936644
Atomization enthalpy at 298.15 K (kcal/mol): -2044.645832677
Atomization free energy at 298.15 K (kcal/mol): -1871.153399375