Molecule SMILES: CC(C)C12NC1C1OC21
Rotational constants A, B, C (GHz): 3.31047, 1.27041, 1.10405
Dipole moment mu (Debye): 3.5189
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1174.2921
Zero-point vibrational energy (Hartree): 0.169172
Internal energy at 0 K (Hartree): -403.048387
Internal energy at 298.15 K (Hartree): -403.039736
Enthalpy at 298.15 K (Hartree): -403.038792
Free energy at 298.15 K (Hartree): -403.081568
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1863.41307586
Atomization energy at 298.15 K (kcal/mol): -1875.7599429441
Atomization enthalpy at 298.15 K (kcal/mol): -1887.021846967
Atomization free energy at 298.15 K (kcal/mol): -1727.985966007