Molecule SMILES: CCOC12CC1N(C)C2
Rotational constants A, B, C (GHz): 4.97819, 0.84181, 0.79914
Dipole moment mu (Debye): 1.63
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1549.6755
Zero-point vibrational energy (Hartree): 0.192363
Internal energy at 0 K (Hartree): -404.290479
Internal energy at 298.15 K (Hartree): -404.280763
Enthalpy at 298.15 K (Hartree): -404.279819
Free energy at 298.15 K (Hartree): -404.32544
Heat capacity at 298.15 K (cal/mol K): 35.998
Atomization energy at 0 K (kcal/mol): -2014.9853647741
Atomization energy at 298.15 K (kcal/mol): -2028.441040261
Atomization enthalpy at 298.15 K (kcal/mol): -2040.888936294
Atomization free energy at 298.15 K (kcal/mol): -1867.3042591691