Molecule SMILES: OCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 4.14392, 1.44217, 1.25169
Dipole moment mu (Debye): 3.6591
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1002.4607
Zero-point vibrational energy (Hartree): 0.154363
Internal energy at 0 K (Hartree): -381.052592
Internal energy at 298.15 K (Hartree): -381.044307
Enthalpy at 298.15 K (Hartree): -381.043363
Free energy at 298.15 K (Hartree): -381.085749
Heat capacity at 298.15 K (cal/mol K): 30.431
Atomization energy at 0 K (kcal/mol): -1621.295630809
Atomization energy at 298.15 K (kcal/mol): -1632.093805681
Atomization enthalpy at 298.15 K (kcal/mol): -1642.170345203
Atomization free energy at 298.15 K (kcal/mol): -1501.357953112