Molecule SMILES: CN1CC1C1COC1
Rotational constants A, B, C (GHz): 4.57268, 1.26527, 1.09546
Dipole moment mu (Debye): 1.7607
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1111.7605
Zero-point vibrational energy (Hartree): 0.165403
Internal energy at 0 K (Hartree): -364.999739
Internal energy at 298.15 K (Hartree): -364.991518
Enthalpy at 298.15 K (Hartree): -364.990573
Free energy at 298.15 K (Hartree): -365.033251
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1736.734068976
Atomization energy at 298.15 K (kcal/mol): -1748.461584677
Atomization enthalpy at 298.15 K (kcal/mol): -1759.130492695
Atomization free energy at 298.15 K (kcal/mol): -1610.641783007