Molecule SMILES: COC(C1CC1)C1CN1
Rotational constants A, B, C (GHz): 2.0075, 1.38676, 0.89214
Dipole moment mu (Debye): 1.5383
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1363.7431
Zero-point vibrational energy (Hartree): 0.193394
Internal energy at 0 K (Hartree): -404.289823
Internal energy at 298.15 K (Hartree): -404.280028
Enthalpy at 298.15 K (Hartree): -404.279084
Free energy at 298.15 K (Hartree): -404.325114
Heat capacity at 298.15 K (cal/mol K): 35.796
Atomization energy at 0 K (kcal/mol): -2014.5737188701
Atomization energy at 298.15 K (kcal/mol): -2027.9798211461
Atomization enthalpy at 298.15 K (kcal/mol): -2040.427717179
Atomization free energy at 298.15 K (kcal/mol): -1867.0996912351