Molecule SMILES: OCC12CC1CC1CN21
Rotational constants A, B, C (GHz): 2.8175, 1.48672, 1.21496
Dipole moment mu (Debye): 2.6986
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1091.4973
Zero-point vibrational energy (Hartree): 0.17261
Internal energy at 0 K (Hartree): -403.105099
Internal energy at 298.15 K (Hartree): -403.097214
Enthalpy at 298.15 K (Hartree): -403.09627
Free energy at 298.15 K (Hartree): -403.137419
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1899.0003662681
Atomization energy at 298.15 K (kcal/mol): -1911.827905246
Atomization enthalpy at 298.15 K (kcal/mol): -1923.089809269
Atomization free energy at 298.15 K (kcal/mol): -1763.0329711661