Molecule SMILES: OCCC12CN1CCC2
Rotational constants A, B, C (GHz): 3.9298, 0.89924, 0.82759
Dipole moment mu (Debye): 2.7161
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1466.0904
Zero-point vibrational energy (Hartree): 0.195364
Internal energy at 0 K (Hartree): -404.33124
Internal energy at 298.15 K (Hartree): -404.322179
Enthalpy at 298.15 K (Hartree): -404.321235
Free energy at 298.15 K (Hartree): -404.365385
Heat capacity at 298.15 K (cal/mol K): 34.49
Atomization energy at 0 K (kcal/mol): -2040.563259123
Atomization energy at 298.15 K (kcal/mol): -2054.429953005
Atomization enthalpy at 298.15 K (kcal/mol): -2066.877849038
Atomization free energy at 298.15 K (kcal/mol): -1892.370106174