Molecule SMILES: CN1C2COC(C)(C)C12
Rotational constants A, B, C (GHz): 2.49051, 1.60549, 1.38073
Dipole moment mu (Debye): 0.7282
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1080.7237
Zero-point vibrational energy (Hartree): 0.193556
Internal energy at 0 K (Hartree): -404.329311
Internal energy at 298.15 K (Hartree): -404.320223
Enthalpy at 298.15 K (Hartree): -404.319279
Free energy at 298.15 K (Hartree): -404.362156
Heat capacity at 298.15 K (cal/mol K): 35.693
Atomization energy at 0 K (kcal/mol): -2039.352794262
Atomization energy at 298.15 K (kcal/mol): -2053.202545401
Atomization enthalpy at 298.15 K (kcal/mol): -2065.650441434
Atomization free energy at 298.15 K (kcal/mol): -1890.343879613