Molecule SMILES: C(OCC1CN1)C1CC1
Rotational constants A, B, C (GHz): 5.50905, 0.60338, 0.5723
Dipole moment mu (Debye): 2.3783
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1987.3838
Zero-point vibrational energy (Hartree): 0.193943
Internal energy at 0 K (Hartree): -404.291707
Internal energy at 298.15 K (Hartree): -404.282036
Enthalpy at 298.15 K (Hartree): -404.281091
Free energy at 298.15 K (Hartree): -404.327999
Heat capacity at 298.15 K (cal/mol K): 34.834
Atomization energy at 0 K (kcal/mol): -2015.755945826
Atomization energy at 298.15 K (kcal/mol): -2029.239859218
Atomization enthalpy at 298.15 K (kcal/mol): -2041.687127742
Atomization free energy at 298.15 K (kcal/mol): -1868.9100547001