Molecule SMILES: CC12COC(C)(C)C1N2
Rotational constants A, B, C (GHz): 2.86563, 1.34854, 1.27369
Dipole moment mu (Debye): 1.3096
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1150.112
Zero-point vibrational energy (Hartree): 0.193433
Internal energy at 0 K (Hartree): -404.349017
Internal energy at 298.15 K (Hartree): -404.339741
Enthalpy at 298.15 K (Hartree): -404.338797
Free energy at 298.15 K (Hartree): -404.382128
Heat capacity at 298.15 K (cal/mol K): 36.289
Atomization energy at 0 K (kcal/mol): -2051.7184866161
Atomization energy at 298.15 K (kcal/mol): -2065.450266063
Atomization enthalpy at 298.15 K (kcal/mol): -2077.898162096
Atomization free energy at 298.15 K (kcal/mol): -1902.8764893611