Molecule SMILES: CC12OC1CN1CC21
Rotational constants A, B, C (GHz): 3.64334, 2.19256, 1.80245
Dipole moment mu (Debye): 1.3365
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 794.1865
Zero-point vibrational energy (Hartree): 0.143023
Internal energy at 0 K (Hartree): -363.826235
Internal energy at 298.15 K (Hartree): -363.81953
Enthalpy at 298.15 K (Hartree): -363.818586
Free energy at 298.15 K (Hartree): -363.856641
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1628.2013673541
Atomization energy at 298.15 K (kcal/mol): -1639.103081211
Atomization enthalpy at 298.15 K (kcal/mol): -1648.586624728
Atomization free energy at 298.15 K (kcal/mol): -1513.531000203