Molecule SMILES: CC1NC1C1OCC1C
Rotational constants A, B, C (GHz): 2.94373, 1.10318, 0.886
Dipole moment mu (Debye): 1.4906
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1393.7748
Zero-point vibrational energy (Hartree): 0.193885
Internal energy at 0 K (Hartree): -404.306601
Internal energy at 298.15 K (Hartree): -404.296913
Enthalpy at 298.15 K (Hartree): -404.295968
Free energy at 298.15 K (Hartree): -404.342368
Heat capacity at 298.15 K (cal/mol K): 35.374
Atomization energy at 0 K (kcal/mol): -2025.102064872
Atomization energy at 298.15 K (kcal/mol): -2038.5753106111
Atomization enthalpy at 298.15 K (kcal/mol): -2051.022579135
Atomization free energy at 298.15 K (kcal/mol): -1877.926731521