Molecule SMILES: COC(C)C12CCC1N2
Rotational constants A, B, C (GHz): 3.22807, 1.06165, 0.98466
Dipole moment mu (Debye): 1.1931
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1342.4619
Zero-point vibrational energy (Hartree): 0.193302
Internal energy at 0 K (Hartree): -404.298768
Internal energy at 298.15 K (Hartree): -404.289101
Enthalpy at 298.15 K (Hartree): -404.288157
Free energy at 298.15 K (Hartree): -404.333859
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -2020.1867868751
Atomization energy at 298.15 K (kcal/mol): -2033.6732103031
Atomization enthalpy at 298.15 K (kcal/mol): -2046.121106336
Atomization free energy at 298.15 K (kcal/mol): -1872.58725744