Molecule SMILES: CC1COC1CN1CC1
Rotational constants A, B, C (GHz): 3.39719, 0.98394, 0.8424
Dipole moment mu (Debye): 1.9667
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1448.0747
Zero-point vibrational energy (Hartree): 0.193749
Internal energy at 0 K (Hartree): -404.295374
Internal energy at 298.15 K (Hartree): -404.285931
Enthalpy at 298.15 K (Hartree): -404.284986
Free energy at 298.15 K (Hartree): -404.330766
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -2018.057021329
Atomization energy at 298.15 K (kcal/mol): -2031.684006773
Atomization enthalpy at 298.15 K (kcal/mol): -2044.131275297
Atomization free energy at 298.15 K (kcal/mol): -1870.646372103