Molecule SMILES: COC1OCC2(C)NC12
Rotational constants A, B, C (GHz): 4.09013, 1.11443, 0.98511
Dipole moment mu (Debye): 2.7473
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1271.1259
Zero-point vibrational energy (Hartree): 0.170531
Internal energy at 0 K (Hartree): -440.257465
Internal energy at 298.15 K (Hartree): -440.248468
Enthalpy at 298.15 K (Hartree): -440.247524
Free energy at 298.15 K (Hartree): -440.291193
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1857.9355497991
Atomization energy at 298.15 K (kcal/mol): -1870.0646712601
Atomization enthalpy at 298.15 K (kcal/mol): -1881.326575283
Atomization free energy at 298.15 K (kcal/mol): -1722.5956636971