Molecule SMILES: CC1OC2C(C)N(C)C12
Rotational constants A, B, C (GHz): 2.19924, 1.56979, 1.24964
Dipole moment mu (Debye): 1.9033
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1158.4277
Zero-point vibrational energy (Hartree): 0.192945
Internal energy at 0 K (Hartree): -404.310023
Internal energy at 298.15 K (Hartree): -404.300709
Enthalpy at 298.15 K (Hartree): -404.299765
Free energy at 298.15 K (Hartree): -404.343678
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -2027.2494006701
Atomization energy at 298.15 K (kcal/mol): -2040.957334775
Atomization enthalpy at 298.15 K (kcal/mol): -2053.405230808
Atomization free energy at 298.15 K (kcal/mol): -1878.748768311