Molecule SMILES: CC1OCCC11CN1C
Rotational constants A, B, C (GHz): 2.48231, 1.38881, 1.19423
Dipole moment mu (Debye): 1.303
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1181.4738
Zero-point vibrational energy (Hartree): 0.194205
Internal energy at 0 K (Hartree): -404.324161
Internal energy at 298.15 K (Hartree): -404.315027
Enthalpy at 298.15 K (Hartree): -404.314083
Free energy at 298.15 K (Hartree): -404.359068
Heat capacity at 298.15 K (cal/mol K): 34.887
Atomization energy at 0 K (kcal/mol): -2036.1211229121
Atomization energy at 298.15 K (kcal/mol): -2049.942008637
Atomization enthalpy at 298.15 K (kcal/mol): -2062.38990467
Atomization free energy at 298.15 K (kcal/mol): -1888.406131821