Molecule SMILES: CC1(COCCN1)C#N
Rotational constants A, B, C (GHz): 2.31338, 1.45521, 1.36219
Dipole moment mu (Debye): 4.8658
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1081.1861
Zero-point vibrational energy (Hartree): 0.160672
Internal energy at 0 K (Hartree): -419.214764
Internal energy at 298.15 K (Hartree): -419.20625
Enthalpy at 298.15 K (Hartree): -419.205305
Free energy at 298.15 K (Hartree): -419.247487
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1819.2119694091
Atomization energy at 298.15 K (kcal/mol): -1830.755624973
Atomization enthalpy at 298.15 K (kcal/mol): -1841.423905482
Atomization free energy at 298.15 K (kcal/mol): -1689.874834401