Molecule SMILES: OCC1(CC1)C1CN1C
Rotational constants A, B, C (GHz): 2.55431, 1.16016, 1.07266
Dipole moment mu (Debye): 1.3367
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1273.1834
Zero-point vibrational energy (Hartree): 0.193291
Internal energy at 0 K (Hartree): -404.287706
Internal energy at 298.15 K (Hartree): -404.277982
Enthalpy at 298.15 K (Hartree): -404.277038
Free energy at 298.15 K (Hartree): -404.322236
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2013.2452823171
Atomization energy at 298.15 K (kcal/mol): -2026.6959377321
Atomization enthalpy at 298.15 K (kcal/mol): -2039.143833765
Atomization free energy at 298.15 K (kcal/mol): -1865.2937203331