Molecule SMILES: COCC12CN1C1CC21
Rotational constants A, B, C (GHz): 3.70682, 1.09507, 0.97476
Dipole moment mu (Debye): 1.7672
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1293.9895
Zero-point vibrational energy (Hartree): 0.169939
Internal energy at 0 K (Hartree): -403.043498
Internal energy at 298.15 K (Hartree): -403.034886
Enthalpy at 298.15 K (Hartree): -403.033942
Free energy at 298.15 K (Hartree): -403.077131
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1860.3451843591
Atomization energy at 298.15 K (kcal/mol): -1872.716524294
Atomization enthalpy at 298.15 K (kcal/mol): -1883.978428317
Atomization free energy at 298.15 K (kcal/mol): -1725.2017085741