Molecule SMILES: CN1CCOCC1C#N
Rotational constants A, B, C (GHz): 2.58266, 1.4371, 0.97978
Dipole moment mu (Debye): 3.6637
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1194.0279
Zero-point vibrational energy (Hartree): 0.160876
Internal energy at 0 K (Hartree): -419.208876
Internal energy at 298.15 K (Hartree): -419.200471
Enthalpy at 298.15 K (Hartree): -419.199526
Free energy at 298.15 K (Hartree): -419.241755
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1815.517196417
Atomization energy at 298.15 K (kcal/mol): -1827.129250462
Atomization enthalpy at 298.15 K (kcal/mol): -1837.797530971
Atomization free energy at 298.15 K (kcal/mol): -1686.277952813