Molecule SMILES: COC1CN2C(C)C12
Rotational constants A, B, C (GHz): 3.59413, 1.62315, 1.40742
Dipole moment mu (Debye): 1.5947
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 973.7368
Zero-point vibrational energy (Hartree): 0.165229
Internal energy at 0 K (Hartree): -365.002756
Internal energy at 298.15 K (Hartree): -364.994585
Enthalpy at 298.15 K (Hartree): -364.993641
Free energy at 298.15 K (Hartree): -365.035242
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1738.627263629
Atomization energy at 298.15 K (kcal/mol): -1750.38615478
Atomization enthalpy at 298.15 K (kcal/mol): -1761.055690307
Atomization free energy at 298.15 K (kcal/mol): -1611.891153426