Molecule SMILES: CC12OCC1CN1CC21
Rotational constants A, B, C (GHz): 2.50795, 1.78106, 1.53918
Dipole moment mu (Debye): 1.343
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 982.4107
Zero-point vibrational energy (Hartree): 0.172358
Internal energy at 0 K (Hartree): -403.113134
Internal energy at 298.15 K (Hartree): -403.105474
Enthalpy at 298.15 K (Hartree): -403.10453
Free energy at 298.15 K (Hartree): -403.144974
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1904.0424010831
Atomization energy at 298.15 K (kcal/mol): -1917.011129586
Atomization enthalpy at 298.15 K (kcal/mol): -1928.273033609
Atomization free energy at 298.15 K (kcal/mol): -1767.773801661