Molecule SMILES: CC12OC1CCN1CC21
Rotational constants A, B, C (GHz): 2.56225, 1.72996, 1.36065
Dipole moment mu (Debye): 1.1872
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1031.3882
Zero-point vibrational energy (Hartree): 0.172242
Internal energy at 0 K (Hartree): -403.116341
Internal energy at 298.15 K (Hartree): -403.108555
Enthalpy at 298.15 K (Hartree): -403.107611
Free energy at 298.15 K (Hartree): -403.148105
Heat capacity at 298.15 K (cal/mol K): 31.525
Atomization energy at 0 K (kcal/mol): -1906.054822446
Atomization energy at 298.15 K (kcal/mol): -1918.9444848151
Atomization enthalpy at 298.15 K (kcal/mol): -1930.206388838
Atomization free energy at 298.15 K (kcal/mol): -1769.73853234