Molecule SMILES: COC1CC1CN1CC1
Rotational constants A, B, C (GHz): 3.8619, 0.78231, 0.74704
Dipole moment mu (Debye): 1.4816
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1634.3594
Zero-point vibrational energy (Hartree): 0.192991
Internal energy at 0 K (Hartree): -404.283232
Internal energy at 298.15 K (Hartree): -404.273494
Enthalpy at 298.15 K (Hartree): -404.27255
Free energy at 298.15 K (Hartree): -404.318827
Heat capacity at 298.15 K (cal/mol K): 35.487
Atomization energy at 0 K (kcal/mol): -2010.4378070511
Atomization energy at 298.15 K (kcal/mol): -2023.8796773401
Atomization enthalpy at 298.15 K (kcal/mol): -2036.327573373
Atomization free energy at 298.15 K (kcal/mol): -1863.154542152