Molecule SMILES: CCN1CC12COC2
Rotational constants A, B, C (GHz): 5.04198, 1.21221, 1.13197
Dipole moment mu (Debye): 1.882
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1122.5112
Zero-point vibrational energy (Hartree): 0.164743
Internal energy at 0 K (Hartree): -365.006909
Internal energy at 298.15 K (Hartree): -364.998677
Enthalpy at 298.15 K (Hartree): -364.997733
Free energy at 298.15 K (Hartree): -365.039822
Heat capacity at 298.15 K (cal/mol K): 30.184
Atomization energy at 0 K (kcal/mol): -1741.233308506
Atomization energy at 298.15 K (kcal/mol): -1752.953921608
Atomization enthalpy at 298.15 K (kcal/mol): -1763.623457135
Atomization free energy at 298.15 K (kcal/mol): -1614.765144646